Dear Participant

The Laboratory of Physical and Chemical Studies of Materialsth (LEPCM) and the Faculty of Matter Science of Batna 1 University organize the 5 International Workshop on the Thermodynamics of Metallic Alloys in Batna (Algeria) on 13 and 14 November 2019 after having organized the previous editions alternatively in Batna (2015 and 2017) and Kırşehir in Turkey (2016 and 2018). This Workshop is a forum where Algerian and foreign researchers meet, know each other, make known to young researchers their fields of research, present their work, weave or consolidate the relations of cooperation between their different research structures (groups, laboratories, units, centers ...of research) and discuss research perspectives. This Workshop is also an opportunity to researchers who want to make the thermodynamics of metals and alloys as theme of reflection seen its enormous scientific, technological and industrial interest. We therefore hope it will be of great value to young researchers and PhD students working in the fields of metallurgy, physics and chemistry of metals and their alloys. This collection contains all the abstracts submitted and selected for the WITAM 2019 where the topics of this edition are:

1. Thermodynamic assessment (CALPHAD approach). 2. Ab-initio Calculation of thermodynamic properties. 3. Experimental methods of metallic alloys characterization. 4. Experimental methods for determining thermodynamic properties of alloys. 5. Phase transformation and metal precipitation. 6. Theoretical and Computational Sciences. 7. Nanomaterials and Nanotechnology.

We would like to thank all the participants, the members of the organising and scientific committee. We would also like to express our gratitude to Batna 1 University Rector and the dean of Faculty of matter science making this event a success. We wish everyone a pleasant stay in Batna and the success of this workshop.

Workshop Chairman Scientific Committee Chairman Pr. Y. Djaballah Pr : A. Belgacem Bouzida Organizing committee

Honorary President

Pr.Abdesslam Dif

Rector of Batna 1 University

Chairman

Pr. Yassine Djaballah

 Pr. E. Belbacha  Dr. H. Righi  Dr. R. Beddiaf  Pr. H.Baaziz  Dr. A. Kerboub  Dr. H. Ghamri  Dr. D. Debbache  Dr. R. Benhafid  Dr. A. Benmechri  N. Benmessaoud  Ms.S. Bennoui  Ms.L. Bennour  Mr.A. Farroudj  Ms.F. Dziri  Ms.I. Aggoune  Mr.Y. Bahloul  Ms.S.Boudraa  Ms.Y. Mansouri Scientific committee

Chairman

Pr. Aissa Belgacem-Bouzida

U. Batna1 (Algeria)

Pr. F. Adjaj U. Batna 1 (Algeria) Pr. N. Arıkan U. Ahi Evran (Turkey) Pr. H. Baaziz U. Msila (Algeria) Pr. D. Bradai USTHB (Algeria) Pr. L. Bechiri U. Annaba (Algeria) Pr. E. Belbacha U. Batna 1 (Algeria) Pr. N. Bouaouadja U. Sétif 1(Algeria) Pr. Z. Boumerzoug U. Biskra (Algeria) Pr. M. Chahdi U. Batna 1 (Algeria) Pr. A. Chala U. Biskra (Algeria) Pr. Z. Charifi U. Msila (Algeria) Pr. N. Çalışkan U. Gazi (Turkey) Pr. Y. Djaballah U. Batna 1 (Algeria) Pr. F. Elhadj Hassan U. libanaise (Lebanon) Pr. M. Kurt U. Ahi Evran (Turkey) Pr. J. M. Fiorani U. Nancy (France) Pr. B. Legendre U. Paris 11 (France) Pr. S. Madani U. Batna 2 (Algeria) Pr. M. Medraj U. Concordia (Canada) Pr. M. Özduran U. Ahi Evran (Turkey) Pr. O. Örnek U. Ahi Evran (Turkey) Pr. D. Rached U. S.Belabes (Algeria) Pr. A. Taşkıran Team , Elec. Drive Sys. (Germany ) Pr. Z. Merdan U. Gazi (Turkey) Pr. H. M. Tütüncü U. Sakarya (Turkey) Pr. N. Sundaraganesan U. Annamalai (India) Pr. H. YaşarOcak U. Dumlupınar (Turkey) Pr. G. Uğur U. Gazi (Turkey) Pr. S. Uğur U. Gazi (Turkey) Pr. H. Ünver U. Ankara (Turkey) Pr. Ş. Yurdakul U. Gazi (Turkey) Pr. Z. YalçınYıldız U. Teknik (Turkey) Pr. B. Sarikavak-Lisesivdin U. Gazi (Turkey) Pr. L. Dehimi U. Batna 1 (Algeria) CONTENTS

PLENARY TALKS PT1 Belgacem Diagrammes de phases des alliages métalliques : Elaboration, Aissa PT2 Bouzida Modélisation et application Emre Güler GULP: An efficient and quick tool for molecular modelling PT3 Les systèmes unaires de l’élaboration à l’établissement du Fouzia Adjadj PT4 diagramme d’équilibre Zoulikha Charifi Modeling of hydrogen storage materials PT5 Simulations numériques en modélisation des systèmes Habib Rached ordonnés PT6 Introduction to calculation of property and phase diagrams Houda Ghamri PT7 using thermo-calc Hakim Baaziz Graphical and data-analysis tools PT8 Le Code VASP : utilisation et détermination des propriétés Haroun Righi physiques ORAL PRESENTATIONS

O1 Structural and electronic properties of chalcopyrite Torkia Ghellab semiconductors XPN2 (X=LI, NA) O2 Etude, conception, simulation et réalisation d´un moyeu de Salim Triaa voiture fabriquées en fonte à graphite sphéroïdale O3 Theoretical research on structural, electronic, lattice dynamical Gokay Uğur and thermodynamic properties of XAl2O4(x=Cd, Ca AND Sr) compounds: cubic, hexagonal and tetragonal phases O4 First principales calculations of phonon frequencies and Fayçal Filali thermal properties of the PTAL and PTAL2 compounds O5 Couplage calphade-ab-initio pour l’étude thermodynamique du Fatima Dziri O6 système Ba-Zn O7 Mourad Baazouzi Optical Properties of Sb2O3-PbO-M2O Glasses (M=Li, Na and K) O8 Achraf Benmechri Assessments of (Al-Lu) system using a linking Ab intio-Calphad O9 Abdelhak Ferroudj Effect of dopping Co onCr3As from first Principles Calculations Beddiaf Zaidi Numerical analysis of cigs solar cells: Buffer layer effect O10 Effects of technological and physical parameters for a Short- Amel Gueraoui channel MESFET structure O11 Thermodynamic assessment of the Yb-Cd System supported by Fella Kali-Ali O12 ab-initio calculations Abdelhak Kerboub First-principles calculation of defects structure in B2 AlIr POSTER PRESENTATIONS

P01 Electronic, elastic and thermal properties of Silver-Strontium Linda Bennour P02 intermetallic compounds Abdellatif Aouragh Structural Property Study of a new PCaMN-PZT ceramic material P03 Évaluation des effets de la concentration d’Al sur les signatures Amina Ouchtati acoustiques du composé AIxGal-xAs/GaAs P04 Theoretical investigation of structural, electronoc and Adel Allal P05 thermodynamic properties of ternary sulfide RbScS2 Aggoune Ilhem Ab-initio investigation of the Ag-Sc binary system P06 Etude thermodynamique du système Bi-Sb-Zn détermination des Ferdous Benini isothermes 425 et 500 °C. P07 Tin-doped and un-doped TiO2 nanotubes prepared by Salima Benkara anodization and hedrothermal process P08 Linking ab initio-Calphad for the assessment of the Lead- Ahmed Said Amer P09 Strontium (Pb-Sr) system Imane Ameziane modélisation thermodynamique du système binaire Ag-Hg P10 A combined calphad/first-principles remodeling of the Houda Ghamri thermodynamics of Cr–B system P11 First-principles study of the binary intermetallics in the Cu-Lu Djenane Nawel system P12 Optical and physical properties of antimony borate glasses Lina Beghdadi P13 doped with erbuim ions Ahlem Belkadi QSAR study of wogonin derivatives as cytotoxic agents P14 Parsley leaves extract as green corrosion inhibitor for a60 steel Mokhtar Benarioua in acid solution P15 Couplage ab-initio calphad pour l’étude des propriétés Rabiaa Benhafid structurales, élastiques et thermodynamiques du système Al-Ba P16 First-principles investigations of intermetallics in the Al-Eu Soumia Boudraa system P17 Numerical simulation and experimental investigation of a Brahim Hiba magnetohydrodynamic process: application on electromagnetic stirring of ternary metallic alloy (Ga-In-Sn). P18 Effect of saccharin and deposition time on Ni100-XPX alloy Chahira Benyeken electrodeposition P19 First-principles investigation on half-metallic ferromagnetism Oualid Cheref properties of DMSS materials P20 Investigation of Microstructural, Optical And Electrical Fathi Chouikh Properties Of SZO Films Fabricated Using Air-Pneumatic Spray Pyrolysis Method P21 Thermodynamic model to calculate Cu-Ni nanophase diagrams Bachir Dehina by means of the ideal solution approximation P22 Thermodynamic, magnetic, optical properties of lanthanide Douniazed Hannachi complexes, where LN= LA, …, LU. P23 Fatima crystallization kinetics of new heavy metal oxide glasses Agti zohra P24 Mohamed Physical properties of cesium mixed germanium-lead iodide Fadla abdelilah perovskites Cs(Pb1 -principles computations. P25 The chemical stability of dental porcelain prepared from local Fatiha GUERFA P26 Algerian raw materials Fatima Zerara Study of the ternary metallic systems with quasi binaries P27 thermal buckling resistance of simply\n supported FGM plates Fouad Benlahcene having parabolic-concave thickness variation P28 DFT calculations of structural, optoelectronic and Souheyla Gagui thermodynamic properties of GaPXAs1-X semiconductor P29 Thermal and elastics characterization of new glasses Sb2O3- Nesrine Guesmia NaPO3- WO3 P30 Europium oxide doped Sb2O3-B2O3-Li2O a new glasses for red Hadjer Youcef light emission in LED applications. P31 Nour el Thermodynamic assessment of the Al-Yb binary system Hadji houda supported by ab-initio energy calculations P32 Modélisation thermodynamique des diagrammes d’équilibre de Chahira Hamizi phases des systèmes binaires à base de cuivre P33 Synthesis and characterization of Ag-doped TiO2 thin films Faouzi Hanini P34 obtained by sol-gel Ilyas Mili The study of thermoelectric properties of xpn2 (x=li, na) P35 fatima Investigation des propriétés optoélectroniques des diodes laser khelifati zohra InP/InGaAsP P36 heoretical calculations of thermodynamic properties of metallic Souhila Laib compounds P37 First principle Study Structural,electronic and magnetic Menaceur Moussa properties of RbMTF3 (MT=Mn,Fe,Co,Ni) P38 First-principles investigation of the structural, electronic, optical, Megdoud Yousra thermal and thermodynamic properties of BBi1-XASX ternary alloy P39 DFT study of the stereoselectivity of α-nitrosostyrene on the Hafida Merouani various dienophiles P40 Calculation of formation enthalpies of magnesium-based Anhar Miloudi compounds in systems Mg-X (X = Pb, Sn, Ge) P41 Theoretical investigation of structural, electronic and djihad mokhtari thermodynamic of Ti2VAs Heusler compound P42 Structural and electronic properties of Ni- and Cu-doped Mouhssin Boulbazine Zn12O12 nanomaterials: a DFT study P43 Nour el Phonon stability, thermodynamic, and magnetic properties of Ni Benhizia houda based full-heusler alloys. P44 Synthesis, characterization of nano-sized activated alumina Naouel Hezil synthesized from kaolinite P45 A Novel theoretical design of the electronic structure and Nesrine Hamidane magnetic properties of Half-Metallic materials for Spintronic Applications. P46 The electronic half- metallic and magnetic properties of Ca1- Ouafa Hamidane xCrxS diluted magnetic insulator and semiconductor: alloys insights from the first principale calculations P47 Optimisation of molybdenum electrodeposition conditions by Kafia Oulmi thermodynamic analysis P48 Correlation between the structural and optical properties of Samiya Addala KCl:Dy2O3 single crystal P49 Influence de l’anisotropie sur les paramètres élastiques du Souheyr Guernoub composé 3C-SiC P50 Prediction of thermodynamic stability and reactivity of EDDS salima lakehal and EDTA complexes: DFT study P51 A computational study on structural, electronic and nonlinear Djamila samsar optical properties of some inorganic compounds P52 Theoretical investigation of structural, electronic and elastic Fatiha Soltani properties of Zn1-XTMXSe (TM = Mn, and Fe) P53 Morphological and thermal properties of polystyrene/ poly Nassira Tourta (vinylchloride) blends P54 Synthesis and characterization of silica–coated iron oxide Walid Rezig material as photocatalyst P55 Theoretical characterization of the p-substituted benzaldehyde Wahiba Boussebbat thiosemicarbazones: tddft study P56 Electronic and magnetic structure, elastic and thermal Hakim Baaziz properties of Mn2-based full Heusler alloys P57 Ab initio study of the half-metallicity and thermodynamic Yamina Zaoui P58 properties of Fe2CrZ (Z=Si, Ge) full-heusler alloys. Yakout Mansouri Ab-Initio Investigation of the (Ga-Yb) Binary System P59 Yassine Chaouche First principles study of the elastic and vibrational properties alkali chalcogenide compounds P60 Numerical development of the cluster variation method: Yassine Tamerabet application to the first-order transition P61 Optimisation des propriétés des fibres cristallines du YAG Youcef Bahloul dopées aux terres rares et tirées par la technique de micro- pulling-down. P62 A comparative study of the structural, optical and photocatalytic Zahra Moussa properties of ZNO and doped ZNO thin films prepared by spray pyrolysis P63 L’effet de température de calcination sur les propriétés optiques Samiha Mezrag et structurales de ZnO nanométrique destine a la fabrication des varistances P64 Thermodynamic assessment of the As-Te, Te-Si and As-Si Sonia Bennoui systems with description of the As-Te-Si system P65 Evolution of microstructure, mechanical and tribological proper- Khaoula Rahmouni ties of Cr-C-N coatings P66 3-D Numerical study of pulling rate effect on the l-s interface in Hanane Azoui P67 the solidification of AL2O3 material Lazhar Bouhdjer Elaboration and characterization of NACL:Y2O3 single crystal P68 In Vitro Bioactivity Study of Pure Diopside Prepared from Local Souheila Zouai Raw Materials P69 Effect of film thickness on the growth, structure and mechanical Ahlam Belgroune P70 properties of chromium nitrides thin films A. E. Şahin Optical design of the lens group for infrared applications P71 Houssem Effects of film thickness on saw velocities in the structure Doghmane Eddine TiO2/Si used in MEMS devices P72 Conducteurs moléculaires dérivés des ligands multifonctionnels Assia Midoune P73 et nouveaux matériaux donneur-accepteur Melek Guler A theoretical survey for the thermodynamic parameters of GaAs P74 The electronic structure and the optical properties of CuGaX2 Nadia Hetache (X= S, Se) ternary semiconductors P75 Rayleigh Bénard natural convection in a square enclosure filled Nouara Soltani with nanofluids P76 The investigation of the magnetoelectronic, thermodynamic Ikram Medjadji P77 properties of Ni2CrAl heusler alloy Kaouther Baira Theoretical study of curcumin and these complexes PLENARY TALKS PT1 WITAM2019

MODELING OF HYDROGEN STORAGEMATERIALS Z. Charifi12* Laboratory of physics and chemistry of materials, Physics Department, Faculty of Science, Algeria. University of M’sila, Algeria. * Corresponding author:CharifiZoulikha Tel: + 213 35 551836 Fax: + 213 35 551836 E-mail:[email protected] , [email protected]

Keywords: DFT; hydrogen storage; Hydrides; absorption and desorption.

Abstract : As the world shifts towardrenewableenergy, the need for an effective energy carrier is pressing.Hydrogen has often been touted as a universal clean energyvector and the fuel of the future. The drawback in the use of hydrogen as an energy carrier isoftenassociatedwith the lack of methods to effectively store it.Hydrogen storageis a materials science challenge because, for all storagemethodscurrentlybeinginvestigated, materialswitheither a strong interaction with hydrogen or withoutanyreaction are needed. Current hydrogen storagealloyswithcapability to store hydrogen at the ambient have only a low hydrogen storagecapacity (typically< 2 mass% H2). The challenge in enabling a wideruptake of hydrogen is in the design of bettermaterialswithmuchhigherenergydensities (>5 mass% H2) to effectivelydisplacefossil fuels and enable the transport and distribution of renewableenergy in a very compact formincludingvehicles application.Desingningmaterialsand improvingtheir hydrogen storageproperties, remains one of the the major interest in our group.

www.witam2019.univ-batna.dz PT2 WITAM2019

GULP: AN EFFICIENT AND QUICK TOOL FOR MOLECULAR MODELLING E.Güler1*, M. Güler1, E. Aldırmaz2, Ş. Uğur3 and G. Uğur3 1 Ankara Hacı Bayram Veli University, Department of Physics, Ankara-TURKEY 2 Amasya University, Department of Physics, Amasya-TURKEY 3 Gazi University, Department of Physics, Ankara-TURKEY

Keywords:GULP; modelling, elastic, mechanical, phonon.

Abstract :

We report the efficiency of General Utility Lattice Program (GULP) code for molecular modelling. Taking a short walk through GULP will show how the code is efficient, quick and responsible for distinct tasks in molecular modelling. Therefore,we present the capabilities, advantages and diverse computational studies performed with GULP code during last decade. Computed samples of materials ranging from simple metals to oxides, semiconductors as well as diamond polymorphs with their elastic, mecahnical and phonon properties will be evaulated in detail by comparing with existing literature data of the surveyed material.

www.witam2019.univ-batna.dz PT3 WITAM2019

DIAGRAMMES DE PHASES D’ALLIAGES METALLIQUES : ELABORATION, MODELISATION ET APPLICATIONS A. Belgacem Bouzida

Laboratoire d’Etude Physico-chimique des matériaux (LEPCM) Département de physique, Faculté des Sciences de la matière, Université de Batna1

E-mail:[email protected]

Mots clés: Diagrammes de phases, analyse thermique, calculs ab-initio, approche CALPHAD, Applications technologiques.

Résumé: Les diagrammes de phases présentent un intérêt scientifique et technologique considérable. Ils constituent des feuilles de route pour les industriels et les technologues qui élaborent ou innovent des nouveaux matériaux ayant des propriétés spécifiques recherchées, et permettent la prévision de leur comportement en fonction de la température et concentration des éléments constitutifs. L’élaboration expérimentale totale de ces diagrammes est une tache redoutable car elle est très conteuse en temps et en argent et exige un équipement très lourd et n’aboutissant qu’à des diagrammes incomplets et limités.Aujourd’hui la tendance est plutôt à la modélisation et l’établissement théorique de ces diagrammes moyennant la thermodynamique. En effet la connaissance des enthalpies libres de Gibbs de toutes les phases susceptibles d’apparaitre dans un système polyconstitué permet d’aboutir avec précision à son diagramme de phases en utilisant l’approche CALPHAD (CALculation of PHAse Diagrams) initiée par Larry Kaufman en 1970. Ce travail a pour but de présenter :  Les méthodes expérimentales constituant, dans le passé, l’unique voie de d’établissement de diagrammes de phases.  Les nouvelles méthodes théoriques de modélisation des grandeurs thermodynamique de Gibbs des différentes phases par des calculs ab-initio.  L’approche CALPHAD permettant le traçage des diagrammes des phases après un choix approprié du mode de décomposition des enthalpies libres des phases étendues du système.  Quelques exemples de diagrammes établis théoriquement au laboratoire LEPCM.  Les différents domaines d’applications technologiques et industriels des diagrammes de phases (Electronique, environnement, élaboration par solidifications, recherche de matériaux légers, matériaux pour la soudure, …etc)

(1) L.Kaufman and H.Bernstien, "Computer Calcutation of phase Diagrams With Special Refrence to ReftractoyMetals", Academic Press, New York, 1970. (2) L. Kaufman, "User Applications of Alloys Phase Diagrms", ASM Internatonal, Metals Park OH, 1987. (3) T.B. Massalski, "Binary Alloy Phase Diagrams", 2nd Ed.,ASM International, Materials Park, OH,1990. (4) J. Hertz, J. Phase Equilibria 13(1992)450-45. (5) M. Hillert, "Phase equilibria, Phase diagrams and phase transformations, their thermodynamic basis", Cambridge university press(1998).

www.witam2019.univ-batna.dz PT4 WITAM2019

LES SYSTEMES UNAIRES. DE L’ELABORATION A L’ETABLISSEMENT DU DIAGRAMME D’EQUILIBRE Adjadj Fouzia Laboratoire des Etudes Physico-Chimiques des Matériaux Faculté des Sciences de la Matière Département de Physique Université Batna I

E-mail: [email protected]

Mots-clés : Digrammes de phases – Systèmes unaires – Corps purs – Extraction des minerais –Elaboration des métaux.

Résumé Un système unaire est un corps pur comprenant une seule espèce chimique. Il peut être

élémentaire c’est-à-dire formé d’un seul type d’atomes comme : H2, O2, Al, Cu,… ou composé constitué de plusieurs types d’atomes telle que la molécule d’eau. Le corps composé ne doit pas subir une dissociation de ses éléments quelles que soient la pression et la température auxquelles il est soumis sinon il se transformerait en système binaire, voire plus s’il est constitué de plusieurs types d’atomes. Dans la nature, rares sont les systèmes qu’on retrouvepursdans leur état natif comme l’or et le platine. Les éléments sont combinés sous forme de sulfures, d’oxydes, d’hydroxydes, de carbonates, d’halogénures,… dans les mines. L’exploitation d’une mine consiste à extraire des roches ou des minerais le minéral désiré. Après des opérations d’enrichissement permettant l’augmentation de la teneurde l’élément à extraire, plusieurs opérations métallurgiques lourdes et complexes sont par la suite envisageables suivant la nature du minéral à traiter. Une fois l’élément pur obtenu, il est possible d’établir son diagramme de phases en suivant l’évolution des phases en fonction de la température et de la pression. La représentation du diagramme d’équilibre d’un système unaire est établie en fonction des trois variables (P, T, V) bien qu’il soit toujours souhaitable de considérer les représentations planes de ce diagramme notamment en fonction du couple (P, T). D’après la figure ci-contre, le diagramme montre les domaines monophasés : solide, liquide et gaz. Les domaines biphasés solide-liquide, liquide-gaz et solide- gaz se perçoivent le long des courbes monovariantes délimitant les domaines monophasés. Ces courbes se rejoignent en un point très caractéristique appelé point triple pour lequel à une pression et une température bien définies on retrouve les trois états : solide, liquide et gaz en équilibre. Le domaine solide peut être le siège de transitions de phases lorsque le corps subit des changements de Représentation du diagramme de phases structure comme dans le cas du fer, du carbone, de d’un système unaire en fonction du couple l’eau, ... ce qui compliquerait l’allure du diagramme (P, T)

www.witam2019.univ-batna.dz PT5 WITAM2019 d’équilibre. INTRODUCTION TO CALCULATION OF PROPERTY AND PHASE DIAGRAMS USING THERMO-CALC H. Ghamri Laboratory of Physico and Chemical Studies Materials (LEPCM), Faculty of Materials Science University Batna1, Batna, Algeria

E-mail: [email protected]

Key words: Thermo-Calc, Calphad, phase diagrams, module, assessment.

Abstract:

Computational thermodynamics, which uses software and consistent thermodynamic databases to obtain realistic information on the equilibrium state of components or phases in a heterogenous interaction system, nowadays represents an important tool for solving problems related to a design of materials 1,2.

Thermo-Calc is a sophisticated software, database and programming-interface package, for performing thermodynamic calculations. It uses the Calphad method for obtaining a consistent description of phase diagrams and thermodynamic properties.

The aim of this workshop is to know how to use the Thermo-Calc especially in the Console Mode. It gives you an overview of the program and its components, describes how the command line user interface works, and describes how, in general terms, you can define a system of components, set up and perform calculations, and plot the results as property or phase diagrams. To calculate a property diagram, you should first have calculated an initial equilibrium. You must also be in the POLY module. This work describes also how to modify a plotted diagram, change the appearance of a diagram, and save the diagram in different formats. There is an endless variety of calculation types that can be plotted as property or phase diagrams. What follows are descriptions of a basic kind of calculation. Finally, a simple example explains the process of the assessment, including the optimization of the parameters using the PARROT module in Thermo-Calc. The hope is that this can be of some help for young researchers just starting with Calphad type modeling.

(1) L. Kaufman, H. Bernstein, Computer Calculation of Phase Diagrams. Academic Press, New York, 1970, ISBN 0-12-402050-X. (2) H.L. Lukas, S.G. Fries, B. Sundman, Computational Thermodynamics, the Calphad Method. Cambridge University Press, 2007, ISBN 0-521-86811-4.

www.witam2019.univ-batna.dz PT6 WITAM2019

GRAPHICAL AND DATA-ANALYSIS TOOLS H. Baaziz*,12S. Sâad essaoud1,2, and Z. Charifi*,1,2 1Department of Physics, Faculty of Science, University of M'sila, 28000 M'sila, Algeria. 2 Laboratory of physics and chemistry of materials, University of M’sila (Algeria).

E-mail: [email protected]

Keywords: Mendeley, Vesta, Orgin , Xcysden , Grace ; Endnote. . Abstract: My goal is to find good software for data analysis and graphing, possibly compatible with instrumental raw data files. The program selected depends on how complicated the analyses, graphs are, and how easy the program is to use. The choice of software will ultimately depend on the nature of the dataset, the complexity of the analysis needed. Mainstream tools have comparative strengths in certain aspects

(1) ftp://plasma-gate.weizmann.ac.il/pub/grace/ (2)https://www.mendeley.com/?interaction_required=true. (3)https://jp-minerals.org/vesta/en/download.html (4)http://www.xcrysden.org/ (5) https://www.originlab.com/ (6)https://endnote.com/

www.witam2019.univ-batna.dz PT7 WITAM2019

LE CODE VASP: UTILISATION ET DETERMINATION DES PROPRIETES PHYSIQUES H.Righi *

haroun.righi@univ-batna,dz

LEPCM Faculté des sciences de la Matière, Batna 1

Résumé VASP ("Vienna Ab initio Simulation Package")[1-5] est un logiciel de simulation des propriétés électroniques de la matière condensée qui repose sur la théorie de la fonctionnelle de la densité (DFT) et l'utilisation de conditions 3D-périodiques. Les fonctions d'onde sont développées sur une base d'ondes planes et les électrons de cœur sont représentés par des pseudopotentiels de type PAW (Plane Augmented Waves). Vasp est actuellemnt un des codes les plus convoitées pour le calcule des proprietés physiques. Dans ce travail nous allons présenter les différentes étapes de manipulation du programme, l’objectif principal sera la détermination des propriétés structurales, électroniques, magnétiques, élastiques et thermique passant par la manipulation des différents outils nécessaires. Des exemples d’utilisation seront présentés.

Mots-clés : Abinitio, DFT, VASP, Propriétés physiques.

[1] https://www.vasp.at/ [2] G. Kresse and J. Hafner, Phys. Rev. B 47 , 558 (1993); ibid. 49 , 14 251 (1994). [3] G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 , 15 (1996). [4] G. Kresse and J. Furthmuller, Phys. Rev. B 54 , 11 169 (1996). [5] G. Kresse and J. Hafner, J. Phys.: Condens. Matt. 6, 8245 (1994). [6] G. Kresse and D. Joubert, Phys. Rev. 59 , 1758 (1999).

www.witam2019.univ-batna.dz ORAL

PRESENTATIONS O1 WITAM2019 STRUCTURAL AND ELECTRONIC PROPERTIES OF

CHALCOPYRITE SEMICONDUCTORS XPN2 (X=LI, NA) T. Ghellab1,2 *. I. Mili1,2, H. Baaziz1,2, Z. Charifi1,2.

1 Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria 2 Laboratory of physics and chemistry of materials, University ofM’sila Algeria

E-mail:[email protected]

Key words: Chalcopyrite, LAPW, semiconductors, density functional theory.

Abstract:

First-principle calculations ofLiPN2 and NaPN2 chalcopyrite semiconductors compounds are carried out using the augmented plane wave plus local orbitals (APW+lo) method. The structural parameters such as lattice constant, tetragonal ratio, anion displacement parameter 1 2 for LiPN2 and NaPN2 chalcopyrite semiconductors are calculated using and LDA and GGA approximations. In order to improve the energy gap, the two approaches the Engel–Vosko (EV-GGA) 3 and the modified Becke-Johnson exchange potential mBJ4 are employed.The compounds XPN2 (X=Li, Na) can be considered as strongly compressed chalcopyrite compounds because the ratio c/a characterizing the tetragonal distortion is within the limits of 1.41 to 1.58. The replacement of Li atoms by the larger Na atom increases bond length between alkali metal and nitrogen atoms (Li-N and Na-N) by 12.86 % (13.33%) with GGA (LDA) , whereas the P–N bond length changes very weakly The transition from the β- cristobalite (SiO2) to ideal chalcopyrite structure is accompanied by rotation of the tetrahedron through an angle φ from 0° to 45° around the fourfold axis (β-cristobalite: φ=0°; NaPN2:

φ=27.56° (26.36°); LiPN2: φ=34.68° (34.20°) with GGA(LDA); ideal-chalcopyrite: φ=45°). The gap between the valence and conduction bands using the mBJ-LDA approximation is between 5.69 eV and 6.45 eV for LiPN2and NaPN2 respectively.

(1) J.P. Perdew, Y. Wang, Phys. Rev. B 45, 1992, 13244-13249. (2) J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 1996, 3865-3868. (3) E. Engel, S. H. Vosko, Phys. Rev. B47, 1993, 13164. (4) A. D. Becke and E. R. Johson, J. chem. Phys. 124, 2006, 221101.

www.witam2019.univ-batna.dz O2 WITAM2019 ETUDE, CONCEPTION, SIMULATION ET REALISATION D´UN MOYEU DE VOITURE FABRIQUEES EN FONTE A GRAPHITE SPHEROÏDALE Salim TRIAA1*, Fella KALI-ALI, Fares AMIRI1 et Abdelmalek AMROUN1 1 Laboratory of Sciences and Materials Engineering (LSGM), University of Science and Technology Houari Boumediene, (USTHB) PB 32 Al Alia 16111 Bab Ezzouar - Algiers – Algeria

E-mail: [email protected]

Mots clés: SOLIDWORKS, ProCAST, Pièces en Fonte, Simulation et conception.

Résumé : Notre travail consiste à l´étude, conception, simulation et réalisation de pièces de fonctionnalités distinctes par moulage. L´utilisation de logiciels tels que SOLIDWORKS et ProCAST permet á l´industrie de manière générale et á la fonderie plus particulièrement de faire des simulations du procédé de moulage afin de trouver des solutions aux divers problèmes rencontrés lors de la production tels que les défauts de retassure, les porosités le malvenu, …etc., afin de les optimisés et de produire des pièces saines sans défauts avec le moindre prix. La SNVI fabrique moyeu de voiture réalisé en fonte à graphite sphéroïdale. Il est à noter que malgré les corrections apportées par le bureau de méthode de la SNVI, le moyeu présentait toujours des défauts surtout des retassures et porosités. Ce défaut causé beaucoup de rebut á la fonderie ce qui engendré des pertes considérables á cette entreprise. Après étude, nous avons pu optimiser la fabrication du moyeu et réalisé des pièces sans défauts en :  Réalisant les différents calculs tels que le système de coulé, chenal, attaque, PML, décente de coulée à l’aide de logiciel ProCAST.  Eliminant les défauts de retassure et les porosités.  Vérifiant la puissance de l’outil de simulation (ProCAST) par une comparaison entre la réalité et le virtuelle. 

(1) ProCast User Manual Version 2009, ESI Group. The Virtual Try-out space Company, 2009. (2) Hong-Yang ZHANG et al. Water Science and Engineering, Mar. 2009, Vol. 2, No. 1, 95-102.

www.witam2019.univ-batna.dz O3 WITAM2019 THEORETICAL RESEARCH ON STRUCTURAL, ELECTRONIC, LATTICE DYNAMICAL AND

THERMODYNAMIC PROPERTIES OFXAl2O4 (X = Cd, Ca AND Sr)COMPOUNDS: CUBIC, HEXAGONAL AND TETRAGONAL PHASES G.Uğur1,*andŞ.Uğur1 1 Department of Physics, Faculty of Science, Gazi University, Teknikokullar, Ankara-Turkey

E-mail: [email protected]

Key words :Phonon, Elastic constants,Electronic band structure, Density FunctionalTheory

Abstract:

We investigatestructural, electronic, elastic, lattice dynamical and thermodynamic properties ofXAl2O4 (X = Cd, Ca and Sr)compoundswithin densityfunctional theory(DFT).The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available theoretical and experimental data.The electronic band structure of XAl2O4 (X = Cd, Ca and Sr) compounds reveals that the examined materials are direct band gap semiconductors.The elastic constants are obtained by the stress–strain method. Results obtained in this study show that of XAl2O4 (X = Cd, Ca and Sr)compounds are very promising for future electronic and photo electrochemical cells applications.

www.witam2019.univ-batna.dz O4 WITAM2019 FIRST PRINCIPALES CALCULATIONS OF PHONON FREQUENCIES AND THERMAL PROPERTIES OF THE

PTAL AND PTAL2 COMPOUNDS. Filali fayssal 1,* Righi Haroun2,Aissa Belgacem-Bouzida3

1,2,3Laboratoire d’études Physico-Chimiques des Matériaux LEPCM Département de Physique, Université de Batna 1,Algérie.

E-mail:[email protected]

Key words: First principles calculations, Phonon dispersion curves, Quasiharmonic approximation, Thermal properties.

Abstract:

Phonon frequencies and thermodynamic properties of PtAl and PtAl2 have been calculated by first principales calculations using the plane-wave pseudopotential method (PAW) within the Generalized gradient approximations (GGA’s) for the exchange-correlation. The predicted structural parameters, phonon dispersion curves and thermodynamic properties are determined and they are in good agreement with the theoretical and experimental results found in the literature. The structures of the studied compounds are optimized and confirmed to be dynamically stable at 0 K. The heat capacities at constant pressure, the thermal expansions and the bulk moduli are obtained using the quasiharmonic approximation implemented in the PhonoPy code.

(1) G. Kresse, J. Furthmuller, Phys. Rev. B 54 (16) (1996) 11169–11186. (2).P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (18) (1996) 3865–3868. (3) H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). (4) Atsushi Togo , Isao Tanaka, First principles phonon calculations in materials science, ScriptaMaterialia 108 (2015) 1–5. (5) Chauke HR, Minisini B, Drautz R, Nguyen-Manh D, Ngoepe PE, Pettifor DG.Theoretical investigation of the Pt3Al ground state. Intermetallics 2010;18:417–21.

www.witam2019.univ-batna.dz O5 WITAM2019 COUPLAGE CALPHAD-AB-INITIO POUR L’ETUDE THERMODYNAMIQUE DU SYSTEME Ba-Zn F .Dziri1,E. Belbacha1 et Y. Djaballah1

1 Laboratoire d’Etude Physico-chimique des matériaux (LEPCM) Département de physique, Faculté des Sciences de la matière, Université de Batna1.

E-mail: [email protected]

Mots clés : Diagramme de phases, système Ba-Zn, Calphad, calcul Ab-initio.

Résumé:

Le travail que nous allons présenter consiste à restituer le diagramme d’équilibre entre phases du système binaire Ba-Zn. Ce diagramme contient cinq composées définis, avec trois réactions eutectiques, deux décompositions prétectiques et une fusion congruente

La non disponibilité dans la littérature des données expérimentales nous oblige à calculer premièrement les enthalpies de formations des composés définis du système étudié en utilisant la méthode ab-initio. En exploitant ces données calculées qui sont introduits dans le logiciel BATNABIN en utilisant la méthode Calphad, Le diagramme d’équilibre du système binaire Ba-Zn à été bien restitué.

(1) G. Kresse and J. Furthmuller, Efficiency of Ab-Initio TotalEnergy Calculations for Metals and Semiconductors Using aPlane-Wave Basis Set, Comput. Mater. Sci., 1996, 6, p 15-50. (2) G. Bruzzone, m. Ferretti and f. Merlo,Journal of the Less-Common Metals, 114 (1985) 305 - 310. (3) CALPHAD [2]. N. Saunders, A.P. Miodownik, CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide, Pergamon, 1998.

www.witam2019.univ-batna.dz O6 WITAM2019 OPTICAL PROPERTIES OF SB2O3-PBO-M2O GLASSES (M=LI, NA AND K) M.Baazouzi1,2,M.T.Soltani1,M.Hamzaoui1,2, H. Youcef1, T.johann2and F.Z. Agti1. 1- Laboratoire de Physique Photonique et Nanomatériaux Multifonctionnels, département de physique, Faculté de Science exacte et Science de la nature et vie, Université de Biskra, Algérie. 2- UMR 6226- Verres et Céramiques- Campus de Beaulieu, Université de rennes 1, 35042, Rennes, France

Keywords:Antimonate glasses, refractive index, processing, OH.

Abstract:

While the formation of vitreous Sb2O3 is still a matter of discussion, numerous binary and multicomponent glasses based on this oxide have been reported. Incorporation of silica or phosphate enhances vitrification but it also increases phonon energy, which leads to reduced infrared transmission and modifies the spectroscopic influence of the matrix on doping ions.

Antimonate glasses are synthesizedin the ternary systems Sb2O3-PbO-M2O (M=Li, Na or K). The glasses are obtained after mixing and melting the starting materials at room atmosphere. They are stable at room atmosphere and their devitrification tendency upon cooling is limited. Their softening temperature is close to 300 °C , density is about 5 g/cm3 and coefficient of thermal expansion lies around 200 10-6 K-1. In this paper we investigate the optical properties of these glasses namely the refractive index, the UV cut off, the band gap energy and the optical spectra in the infrared window.Various impurities and defects limit the optical quality of the current samples, so the optimization factors of glass synthesis have been achieved by different glass processing.These glasses suggested having potential application as low phonon energy glasses for infrared transmission or active devices.

www.witam2019.univ-batna.dz O7 WITAM2019 ASSESSMENT OF THE (AL-LU) SYSTEM USING A LINKING AB INITIO-CALPHAD Achraf Benmechri, Ahmed Said Amer and Y. Djaballah

1(Laboratoire d’étude Physico-Chimique des Matériaux-Département de Physique, Université Batna 1, Algeria)

E-mail: [email protected]

Key words: First principles calculations, CALPHAD, Al-Lu system, Thermodynamic assessment, Phase diagram.

Abstract: To investigate intermetallics in the Al-Lu system at 0 K, first-principles calculations within density functional theory (DFT) were used. The studied systemincludefive compounds and they were investigated in their observed experimental structures. Thermodynamic modelling of the Al–Lu system was carried out by means of the CALPHAD (calculation of phase diagrams) method. The intermetallic compounds Al3Lu, Al2Lu, AlLu, Al2Lu3 and AlLu2 and the liquid phase are taken into consideration in this optimization. The substitutional solution model was used to describe the liquid phase. The five compounds are treated as stoichiometric phases. In the optimization of the phase diagram, we used the enthalpies of formation of the compounds which were found by the ab initio calculations.

www.witam2019.univ-batna.dz O8 WITAM2019 EFFECT OF DOPPING CO ONCR3AS FROM FIRST PRINCIPLES CALCULATIONS A.Ferroudj*, Y.Djaballah

Laboratoire d’Etudes Physico-Chimique des Matériaux (L.E.P.C.M) Batna 1 University ,Algeria

E-mail: [email protected]

Keywords: First principles, Binary compounds, Ferromagnetic.

Abstract:

CrCo2As and Cr3As are studied by first-principle calculations using Density functional theory (DFT) within generalized gradient approximation (GGA) pseudo-potentials and plane waves basis VASP (Vienna ab initio Software Package)., We found when we used the tow elements nonmagnetic Cr and As, the compounds Cr3As formed is also no magnetic but doping with a metal low ferromagnetic Co, the ternary compounds will transformed to a high ferromagnetic alloys. Electronic and mechanical proprieties has been computed and showed that these compounds have the strongest alloying ability and structural stability.in the absence of the theoretical or experimental results for CrCo2As , Future experimental work will testify our calculated results.

.

www.witam2019.univ-batna.dz O9 WITAM2019 NUMERICAL ANALYSIS OF ZN1-XCDXS/SNS HETEROJUNCTION SOLAR CELLS B. Zaidi1,*,A. Guerraoui1, A. Kerboub1, S. Gagui2, B. Hadjoudja2, B. Chouial2 1Department of Physics, Faculty of Matter Sciences, University of Batna 1, Batna, Algeria 2Laboratory of Semiconductors, Department of Physics, University of Badji-Mokhtar, Annaba, Algeria

E-mail: [email protected]

Key words: Tin sulfide, Zinc sulfide, Thin film, Solar cells.

Abstract:

Materials for thin film solar cells are currently the subject of multiple researches in order to reach the highest ratio efficiency/cost. Tin sulfide (SnS) is one of the most promising solar cell absorber materials because it has appropriate optoelectronics properties and cost-effective. Zinc sulfide and Cadmium sulfide are the most common material for buffer layer of a heterojunction solar cell. In this work, we study the electrical characteristics of Zn1-xCdxS/SnS solar cells (Current density Jsc shortcircuit, open circuit voltage VCO, P(V), and C(V)). The one-dimensional SCAPS-1D is used to analyze numerically the performances of Zn1-xCdxS/SnS thin film solar cells [1-3].

(1) M. Burgelman, Thin Solid Films, 515, 2007, 6276-6279. (2) K. Decock, S. Khelifi, M. Burgelman, Thin Solid Films, 519, 2011, 7481–7484. (3) M. Burgelman, J. Verschraegen, S.Degrave, P. Nollet, Prog.Photovolt : Res.Appl, 11, 2004, 143- 153.

www.witam2019.univ-batna.dz O10 WITAM2019 EFFECTS OF TECHNOLOGICAL AND PHYSICAL PARAMETERS FOR A SHORT-CHANNEL MESFET STRUCTURE

A. Guerraoui1 ,B. Zaidi1,Z.Hadjoub2,F. Z. Khelifati3, D. Nebti2 ,A.Doghmane2

1 PRIMALA, Département,∗ de Physique, Faculté des Sciences des Matériau, Université de Batna 1, DZ- 05000, Algérie. 2Laboratoire des Semi-conducteurs, LSC, Département de Physique, Faculté des Sciences, Université Badji Mokhtar-Annaba, DZ-23000, Algérie. 3Département de Physique, Université, Faculté des Sciences et de la Technologie, Université Chadli Bendjedid, BP 73, El-Taref, DZ-36000, Algérie 3Département de sciences de la matière, Faculté des Sciences et de la Technologie,Université AbbèsLaghrour-Khenchela, BP 1252 Route de Batna Khenchela 40004 khenchela, Algérie

E-mail: [email protected]

Keywords:MESFET, GaAs, doping density, static characteristics.

Abstract:

Metal semiconductor field effect transistors, MESFET, in GaAs have received considerable attention in the design of various monolithic circuits for microwave integrated circuits (MMICs), RF amplifier devices, etc. The improvement of these devices requires good phenomena understanding as well as concise and optimized geometrical designs. In this work, we study the influence of (i) technological parameters and (ii) physical parameters on the output current-voltage characteristic I(V) for a Short-channelMESFET structure. The investigation is carried out in ohmic mode using Atlas Silvaco simulator. The obtained results show that the maximum value is reached with the highest doping for the considered device design. This result is in accordance with physical phenomena: any increase in doping levels leads to a reduction of the channel resistance and consequently and an increase of the output courant.

www.witam2019.univ-batna.dz O11 WITAM2019 THERMODYNAMIC ASSESSMENT OF THE YB-CD SYSTEM SUPPORTED BY AB-INITIO CALCULATIONS Fella KALI-ALI1*, Yassine DJABALLAH 2, Salim TRIAA1 1 Laboratory of Sciences and Materials Engineering (LSGM), University of Science and Technology Houari Boumediene, (USTHB) PB 32 Al Alia 16111 Bab Ezzouar - Algiers - Algeria 2Laboratory of Physical and Chemical Studies of Materials (LEPCM) Faculty of Materials Science University of Batna 1, Batna, Algeria

E-mail: [email protected] and [email protected]

Keywords: phase diagram; Yb-Cd, Calphad method, thermodynamic, ab initio.

Abstract:

The Yb-Cd phase diagram was calculated for the first time in this work. A thermodynamic assessment of the Yb-Cd system has been carried out using CALPHAD method. Due to the unavailability of thermodynamic data in this system, this study was supported by ab initio calculations based on density functional theory (DFT) using VASP code to determine the enthalpies of formation of the compounds. The thermodynamic assessment was based on the experimental phase diagram data and the computed enthalpies of formation of the two compounds YbCd and YbCd2. The liquid phase and the Yb(bcc) and Yb(fcc) solid solutions were described by Redlich-Kister polynomial model while the seven compounds: YbCd, YbCd2, YbCd2, Yb3Cd8, Yb14Cd51, YbCd5.7 and YbCd6 were treated as stoichiometric phases. A set of optimized model parameters are obtained. The calculations based on the thermodynamic modeling are in good agreement with the phase diagram data.

(1) A. Palenzona, J. Less-Common Met., 1971, 25, 367-372. (2) K.A. Gschneidner, Jr., F.W. Calderwood, Bulletin of Alloys Phase Diagrams,1988, 9(2), 141-143. (3) W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133. (4) G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169. (5) G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15.

www.witam2019.univ-batna.dz O12 WITAM2019 FIRST-PRINCIPLES CALCULATION OF DEFECTS STRUCTURE IN B2 ALIR A. Kerboub, E. Belbacha, F. DZIRI Physico-Chimical studies of materials Laboratory, faculty of matter science, University Batna1, Algeria

E-mail: [email protected]

Abstract

First-principles electronic structure calculations have been performed for defect structure in non-stoichiometric B2 AlIr. In order to determine the type of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing super-cells in various sizes 16-atoms, 32-atoms and we have use the developed special quasi-random structures for random pseudo-binary A(1- x)BxC at compositions x = 0.25 and 0.5. According to our results, Al anti-sites are the constitutional point defects in Al-rich side B2 AlIr and Ir anti-sites present the minimum energy for the Ir-rich side so Al an Ir anti-sites are the more stable defects of B2 AlIr. To investigate the thermal defect concentrations at finite temperatures, we adopted the Wagner- Schottky model using point defect formation enthalpies obtained from the SQS approaches. The present results suggest that the predominant thermal defects of AlIr are an exchange defects type. The calculated results show an agreement with the available theoretical and experimental data. Keywords: constitutional defects; first principles calculations; SQS; super- cell.

(1) A. Lozovoi, K. Ponomarev, Y. Vekilov, P. Korzhavyi and I. Abrikosov, Phys. Solid State 41 (1999) 1494-1499. (2) C. Jiang, L.-Q. Chen and Z.-K. Liu, Acta Mater. 2005; 53: 2643-2652.

www.witam2019.univ-batna.dz POSTER

PRESENTATIONS P1 WITAM2019 ELECTRONIC, ELASTIC AND THERMAL PROPERTIES OF SILVER-STRONTIUM INTERMETALLIC COMPOUNDS L. Bennour1*, Y. Djaballah 2, H. Rihi 3 1Laboratoire d'études physico-chimiques des matériaux (LEPCM), Algerie 2,3 Laboratoire d'études physico-chimiques des matériaux (LEPCM), Algerie

E-mail: [email protected]

Keywords: intermetallics, ab-initio, mechanical properties, elastic constant, code VASP.

Abstract:

The electronic, structural, elastic and thermal properties of silver-strontium intermetallic compounds (Ag5Sr, Ag2Sr, AgSr, Ag2Sr3, and Ag3Ar7) have been studied by ab-initio linear augmented plane wave (LAPW) and code VASP with the generalized gradient approximation (GGA).

The bulk modulus (B), elastic constants (Cij), enthalpies of formations (Hf) and we also report the band structure equilibrium at lattice constant (a0). All these properties calculed have been performed in two 1 structures; hexagonal structure for (Ag5Sr, Ag2Sr3, and Ag3Ar7) compounds and orthogonal structure 2 for (Ag2Sr, AgSr) compounds. The results of the calculations of second order elastic constants showed that these compounds are mechanically stable and the band structures indicate that these intermetallics are conductors and metallic in nature.

(1) Merlo, F, Fornazini, M.L Acta Crystallogr. B 37 (1981)500. (2) Merlo, F, Fornazini, M.L Rev Chim.Mineral. 2& (1984) 273.

www.witam2019.univ-batna.dz P2 WITAM2019 STRUCTURAL PROPERTY STUDY OF A NEW PCAMN-PZT CERAMIC MATERIAL A. Aouragh1, C. yahiacherif2, M. meriem3 1Laboratoire de chimie appliquée, université Mohamed Khider Biskra, Algérie.

Key words: Perovskite, PZT, DRX , PZT-CMMN, MEB, Sintering.

Abstract:

This project aims to improve the electrical properties of ceramics. These properties are generally improved by the addition of one or more cations which will replace the Pb2 + in site A and / or couple (Zr4 + / Ti4 +) in site B of the perovskite structure [1]. Substitutions in the crystal lattice called doping [2]. In fact any change by doping by means of metal oxides or substitution of elements, moves the morphotropic border to the right or to the left [1]. Various methods are used to locate the corresponding compositions at the phase morphotropic boundary of PZT ceramics and these derivatives (addition of dopants) [3]. Among these methods used for the investigation: - X-ray diffraction analysis (X-ray spectra analyzes). - the analysis by study of physical properties (measurement of dielectric, piezoelectric and electromechanical properties). We are interested in the study of the ternary PZT-CMMN abridge system As ubstitution in the site To which was carried out in order to improve its physical properties. The samples selected for this study were prepared by the method of synthesis in a solid way. A thermal treatment was applied to these compositions at different temperatures: 1100 ° C, 1150 ° C, 1180 ° C, 1200 ° C and 1230 ° C. density) and therefore the product is better physical quality. (1) Abba Malika. Synthèse, caractérisation et étude des propriétés Piézo-électriques des céramiques de type PZT : Pb1-y Lay [ZrxTiz (Mo1/3 In2/3)1-(x+z)] 1-y/4 O3. (Mémoire de Doctorat). Université Mohamed Khider – Biskra. 2013. (2) N. Abdessalem, A. Boutarfaia, M. Abba, Z. Necira. The Effect of Addition of Nd3+ on DielectricProperties of Pb [Zr0.45Ti0.45 (Zn1/3, Sb2/3)0.1] O3 System.2011, Journal of Fundamental and Applied Sciences, Vol.3, pp. 126-132. (3)FaresKahoul, LouanesHamzioui, Ahmed Boutarfaia. Synthèse et caractérisation de nouvelles céramiques PZT-SFN. Ouargla: 2012, International Days of Organometallic Chemistry and Catalysis JICOC, pp. 58-67.

www.witam2019.univ-batna.dz P3 WITAM2019 ÉVALUATION DES EFFETS DE LA CONCENTRATION D’AL SUR LES SIGNATURES ACOUSTIQUES DU COMPOSÉ AIXGAL-XAS/GAAS Amina Ouchtati1, Zahia Hadjoub1, Assia Khoualdia1, Souhir Guernoub1& Ilhem Hadjoub1, 2, 1Laboratoire des Semi-Conducteurs, Département de Physique, Facultés des Sciences, Université Badji- Mokhtar,BP.12, Annaba, DZ-23000, [email protected] 2Ecole Supérieure des Sciences et Techniques, ESST, Annaba, DZ-23000 Algérie.

E-mail: [email protected]

Key words: AlGaAs, GaAs, signatures acoustiques, fraction molaires.

Abstract : Les composés III-V, en particulier l'arséniure de gallium, GaAs, et l'arséniure d'aluminium, AlAs, qui forment des cristaux avec l'arrangement zinc-blende constituent une classe attirante pour les chercheurs aux vu des diverses applications particulièrement en optoélectronique et de l’intérêt scientifique fondamental en physique de l'état solide [1]. Les systèmes cristallins mixte AIxGal- xAs/GaAs sont d’une très grande importance pour de nombreux dispositifs électroniques et optoélectroniques à grande vitesse [2] du fait que la différence entre le paramètre de maille du GaAs et

AlxGal-xAs (0 < x < 1) est très petite (inférieure à 0.15 % à 300 K), conduisant à une concentration des états d’interface négligeable; ainsi leurs solutions ternaires sont idéales dans les composés IlI-V. Par ailleurs, ils se trouvent parmi les plus faciles à préparer par croissance épitaxiale[3]. Dans ce travail, nous nous sommes intéressés à l’étude de l’élasticité de la structure AIxGal-xAs/GaAs afin de déterminer le comportement des signatures acoustiques, V(z), et spécifier les effets de la fraction molaire x d'aluminium (AlAs). Nous avons constaté que la période spatiale, ΔZ, des signaux V(z) varie selon la direction cristallographique : ΔZ [111] = 32,5 µm; ΔZ [100] = 42,5 µm et ΔZ [110] = 46,5 µm. De plus, pour une même direction, aussi bien le module que la période des V(Z) sont fortement influencés par la fraction molaire x. Ainsi, quand x varie de 0,25 à 0,7; aussi bien l’amplitude que la période ΔZ augmentent (Z passe de 41,8 à 48,7µm). Ces résultats sont d’une importance capitale pour les applications de tels systèmes en microélectronique.

(1) C. Othmani, F. Takali, A. Njeh, Elsevier Ltd., 111, 2017, 396-404. (2) Single Crystals of Electronic Materials,Elsevier Ltd., 2019, 181-240. (3) S. Adachi, Journal Appl. Phys., 3, 1985, R l-31.

www.witam2019.univ-batna.dz P4 WITAM2019 THEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONOC AND THERMODYNAMIC PROPERTIES OF TERNARY SULFIDE RBSCS2 A. ALLAL1,2,*, M.HALIT1, S. SAIB3, L, AZZOUZ1 1 Laboratoire de physique des matériaux, Université Amar Telidji, BP 37G, Laghouat 03000, Algeria 2Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden. 3Laboratory of Materials Physics and Its Applications, University of M'sila, 28000 M'sila, Algeria.

E-mail: [email protected]

Keywords: ab-initio, thermodynamic, RbScS2, vasp. Abstract:

The ternary rare earth sulfides ALnS2(A= Alkali metals, Ln= rare earth) have attracted enormous interest in the recent years because of their fascinating physical properties, which make them candidates for many technological applications such as: white light emitting diode (LED) lighting, X- ray phosphors, p-type transparent electrodes, good ionic conductors, nontoxic and durable inorganic 1-4 nano-pigment, transparent window material. Most of these materials adopt α−NaFeO2-type structure. Herein, the structural, electronic and thermodynamic properties of RbScS2 has been studied as a member of the ALnS2 family. In this work, An ab-initio investigation has been performed using the projector augmented wave method (PAW), in the framework of density functional theory (DFT), as implemented in the Vienna Ab initio Simulation Package (VASP) Code.5,6 the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof parameterization(PBE) function was applied to treat the exchange-correlation effects. Parallelly, the thermodynamic properties of this compound are estimated using the quasi-harmonic Debye model embedded in GIBBS2 code. The calculated lattice parameters are in good agreement with the available experimental data with relative error less than 1.3%. The obtained band structure using GGA-PBE indicate that RbScS2 is a semiconductor with indirect band gap with Eg= 1.78 eV. We have also applied the hybrid functional HSE to correct the underestimation of PBE. The band gap calculated by HSE (Eg=2.89 eV) is in excellent agreement with the previous theoretical one.2 Analysis of the DOS revealed that the maximum of valence band is formed by p-S orbital, while the minimum of conduction band is composed of d-Sc orbital. Finally, the temperature and pressure dependence of the bulk modulus, entropy, the thermal expansion coefficient and heat capacity (Cv and Cp) have been investigated. The bulk modulus and Debye temperature increase with pressure and decrease with increasing temperature. heat capacity (Cv and Cp) and Thermal expansion coefficients increase first rapidly up to 200K then slowly in the rest of studied temperature region, while the pressure have a small influence compared to the temperature. The thermal entropy increases with increasing temperature and the opposite trend was observed with pressure.

www.witam2019.univ-batna.dz P5 WITAM2019 AB-INITIO INVESTIGATION OF THE AG-SC BINARY SYSTEM Ilhem Aggoune, Fouzia Adjadj

Laboratoire d’étude Physico-Chimiques des Matériaux Faculté des Sciences de la Matière Département de Physique Université de Batna 1 ALGERIE

E-mail: [email protected]

Key words: DFT, VASP code, GGA, Ag-Sc system.

Abstract:

The present work aims to investigate the stabilities of the different compounds involved in the (Ag-Sc) system. It will be mainly focusing on the determination of the ground state line of this system.The calculations are based on the functional density theory (DFT) implemented in the Vienna ab-initio simulation package (VASP) code 1 which makes it possible to calculate the energies of formation of the pure elements and three intermetallic compounds: AgSc, Ag2Sc, Ag4Sc. The VASP code allows to optimize the parameters a, b and c, using the generalized gradient approximation (GGA). A study of convergence has been done for the plane-wave cutoff energy and allowed to fix the Ecut at 300 eV. The results obtained are very encouraging in comparison with the work obtained experimentally.

1. G. Kresse and J. Furthmuller, Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set, Comput. Mater. Sci, 1996, 6, p 15-50.

www.witam2019.univ-batna.dz P6 WITAM2019 ETUDE THERMODYNAMIQUE DU SYSTEME BI-SB-ZN DETERMINATION DES ISOTHERMES 425 ET 500 °C F. Benini , F. Adjadj

Faculté des Sciences de la Matière, Département de Physique, Laboratoire d’Etudes Physico-Chimiques des Matériaux (LEPCM), Université Batna 1

E-mail: [email protected]

Mots clés : Calphad, Bi-Sb-Zn, ternaire, diagramme de phase.

Résumé :

Les paramètres thermodynamiques ternaires des enthalpies libres des phases existantes dans le système Bi-Sb-Zn ont été optimisés au moyen de la méthode CALPHAD en se basant sur les données expérimentales ayant permis de tracer le diagramme de phases de ce ternaire. Les paramètres thermodynamiques relatifs aux binaires limitrophes au système Bi-Sb-Zn ont été repris à partir des données de la littérature.

Ces calculs ont permis de reprendre le tracé de deux isothermes particulières à 425 et 500 °C en utilisant le logiciel Thermocalc. Les résultats obtenus sont très satisfaisants et cohérents en comparaison avec les résultats expérimentaux.

www.witam2019.univ-batna.dz P7 WITAM2019 TIN-DOPED AND UN-DOPED TIO2 NANOTUBES PREPARED BY ANODIZATION AND HEDROTHERMAL PROCESS S. Benkara2H, H.Ghamri1,*, M. Zaabat3 1Laboratory of Physical and Chemical Studies of Materials (LEPCM), Faculty of Materials Science, University Batna1, Batna, Algeria 2Electrical Engineering Department, Larbi Ben M’hidi University, Oum El Bouaghi- Algeria. 3Laboratory of Active Components and Materials, Oum El Bouaghi University, Algeria.

E-mail: [email protected]

Key words:Thin films,nanotube, tin oxide; Anodization, Hydrothermal, TiO2.

Abstract:

TiO2 has been widely investigated as the most promising material for many applications, due to their chemical stability, nontoxicity, and high photocatalytic reactivity. It knows a renewed interest since its synthesis in nanotubular state or nanostructured films are well controlled. The electrochemical synthesis was chosen for our study because it is inexpensive, simple to implement and leads to the formation of high quality materials. Two process are adopted to obtain a final product, anodic oxidation technic to forme TiO2 nanotube (Nt) array thin films and hydrthermal process to prepare Sn doped TiO2. The main objectives to achieve in this study are: - The mastery of the anodization technique and consequently the optimization of the formation

parameters of a self-organized network of highly ordered and crystallized TiO2 nanotubes;

- And synthesis of tin chloride solutions used for TiO2 doping, using an autoclave.

Anodization was performed at fixe voltage of 20 V for the aqueous HF. Sn doped TiO2 obained by hydrothermal at 80 °C during 24 Hours. The samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), energy dispersive X-ray spectroscopy (EDX) and Raman spectroscopy.

The SEM results show that the as-prepared TiO2 nanotube arrays possessed good uniformity, a well- aligned nanotube (Nt) with wall thickness approximately 10 nm and a diameter ranging from 50 nm to 90 nm. The results of X-ray diffraction reveal the existence of anatase and rutile phases. The composition of these phases was found influenced by the amount of the incorporated tin1,2. EDX investigation approves the existence of oxygen, tin and titanium components. Raman spectra confirm the results obtained by X-ray diffraction.

(1) F. Fresno, J.M. Coronado, D. Tudela, J. Soria, Applied Catalysis B: Environmental 55, 2005, 159. (2) K.P. Kumar, D.J. Fray, J. Nair, F. Mizukami, T. Okubo, Scripta Materialia 57, 2007, 771.

www.witam2019.univ-batna.dz P8 WITAM2019 LINKING AB INITIO-CALPHAD FOR THE ASSESSMENT OF THE LEAD-STRONTIUM (PB-SR) SYSTEM Ahmed Said Amer and Yassine Djaballah

Laboratoire d’étude Physico-Chimique des Matériaux Département de Physique, Université de Batna 1, Algeria

E-mail: [email protected]

Keywords:First principles calculations, CALPHAD, Pb-Sr system, Thermodynamic assessment, Phase diagram.

Abstract: First-principles calculations within density functional theory (DFT) were used to investigate intermetallics in the Pb-Sr system at 0 K. The siven compounds of the system were investigated in their observed experimental structures. Thermodynamic modeling of the Pb–Sr system was carried out by means of the CALPHAD (calculation of phase diagrams) method. The liquid phase and the intermetallic compounds Pb3Sr, Pb5Sr3, Pb3Sr2, PbSr, Pb4Sr5,Pb3Sr5 and PbSr2 are taken into consideration in this optimization. The substitutional solution model was used to describe the liquid phase. The sivent compounds are treated as stoichiometric phases. The enthalpies of formation of the compounds were found by the ab initio calculations are used in the optimization of the phase diagram

(1) Bruzzone, G., Franceschi, E., Merlo, F.: J. Less-Common Met. 60 (1978) 59. (2) Bruzzone, G., Franceschi, E.: J. Less-Common Met. 57 (1978) 201. (3) Bruzzone, G., Franceschi, E., Merlo, F.: J. Less-Common Met. 81 (1981) 155. (4) Marshall, D., Chang, Y.A.: Metall. Trans. A 15 (1984) 43. (5) Merlo, F.: Rev. Chim. Miner. 21 (1984) 78.

www.witam2019.univ-batna.dz P9 WITAM2019 MODELISATION THERMODYNAMIQUE DU SYSTEME BINAIRE AG-HG I.Ameziane, A.Belgacem.Bouzida,Y.Djaballah

Laboratoire d’étude physico-chimique des matériaux(LEPCM), Département des sciences de la matière, Faculté des sciences, université Batna 1, Algérie.

E-mail: [email protected]

Mots clés :AlliagesAg-Hg, Diagrammes de phases, Calphad, Modélisation thermodynamique.

Résumé: En se basant sur les données thermodynamiques expérimentales et théoriques variées de la litérature du système Argent-Mercure, ce système a été réoptimisé thermodynamiquement au moyen de la techniqueCALPHAD(CALculation of PHaseDiagrams) par le biais du logiciel ThermoCalc .La phase liquide et les solutions solides terminales Fcc_A1 (Ag)etRhomb-(Hg) ont été décrites par le modèle des polynômes de Redlich – Kister. Les composés intermétalliques,Ag11Hg9et Ag11Hg15ont été traités comme des composés non stoechiométriques et modélisés à l’aide de la méthode des sous réseaux de Hillert[5]. Un ensemble de paramètres thermodynamiques auto-cohérentformulant l’énergie de Gibbs des différentes phases dans le système binaire Ag-Hg a été alors obtenu un bon accord a été atteind entre les résultats calculés et les résultats rapportés dans la litérature.

(1) M.R. Baren, The Cu–Hg (copper–mercury) system, J. Phase Equilib. 17 (1996)122. (2) A.J. Murphy, The constitution of the alloys of silver and mercury, J. Inst. Met. 46(1931) 507–522. (3) H.W. Rayson, L.D. Calvert, Solid solution of mercury in silver and gold, J. Inst.Met. 87 (1958– 1959) 88–90. (4) H.W. Rayson, W.A. Alexander, Thermodynamics of the solid solutions of mercuryin silver and gold, Acta Metall. 8 (1960) 833–840. (5) Hillert M. Phase equilibria, phase diagrams and phase transformations:theirthermodynamic basis. 2nd ed. Cambridge: Cambridge UniversityPress; 2008.

www.witam2019.univ-batna.dz P10 WITAM2019

A COMBINED CALPHAD/FIRST-PRINCIPLES REMODELING OF THE THERMODYNAMICS OF CR–B SYSTEM H. Ghamri1,*, S. Benkara2, H. Righi3, Y. Djaballah4, A. Belgacem-Bouzida5 1,3,4,5 Laboratory of Physical and Chemical Studies of Materials (LEPCM), Faculty of Materials Science, University Batna1, Batna, Algeria 2 Electrical Engineering Department, Larbi Ben M’hidi University, Oum El Bouaghi- Algeria.

E-mail:[email protected]

Keywords: Phase diagram,Calphad, first-principles calculation, formation enthalpies.

Abstract:

The phase diagram of the Cr–B binary system is thermodynamically reassessed by CALPHAD approach based on the available experimental data including thermochemical properties and phase equilibria. The liquid phase was described as the substitutional solution model with excess energy expressed by Redlich–Kister polynomial. All of the compounds in this system are treated as stoichiometric compounds due to their unnoticeable homogeneity ranges, and their formation enthalpies at 0 K are calculated by the first-principles method within density functional theory (DFT) with the projector augmented-wave technique (PAW) and the generalized gradient approximations (GGA) as implemented in the VASP code. The six compounds are investigated in their observed experimental structures. The values of the first-principles calculation are confirmed by the lattice constants and the equilibrium modulus of the compounds available from experiments. A consistent set of thermodynamic parameters has been derived, and calculated phase diagram was compared with the experimental data. A good agreement between the calculated results and experimental data was obtained.

www.witam2019.univ-batna.dz P11 WITAM2019 FIRST-PRINCIPLES STUDY OF THE BINARY INTERMETALLICS IN THECU-LU SYSTEM Nawel Djenane, Yassine Djaballah, Aissa Belgacem-Bouzida and Mourad Guezlane Laboratory of Physical and Chemical Study of Materials (LEPCM) Department of Physics, Faculty of Science, University of Batna1, Algeria.

E-mail:[email protected]

Keywords:Cu-Lu compounds, First principles calculations, Rare earth alloys.

Abstract:

Density functional theory (DFT) based on the full-potential linearized augmented plane wave (FPLAPW) method is used to investigate the structural, elastic and energetic properties of Cu-Lu system.Theequilibrium volume, lattice constant, enthalpy of formation and the elastic constant are investigated by the generalized gradient approximations (GGA) and minimizing the total energy.The CuLu, Cu2Lu, and Cu5Lu, were investigated in their similar

Cu-Lanthanide structure prototype compounds observed experimentally. The Cu7Lu2, and

Cu9Lu2 intermetallics reported without prototype structure, was also investigated by inspecting several hypothetical structures. The most stable structure for the Cu7Lu2compound was found to be the orthorhombic structure in the Ag7Yb2 prototype. For the Cu9Lu2 compound the two structures studied have a positive enthalpy, implying that it is not a ground state for both tested.

www.witam2019.univ-batna.dz P12 WITAM2019 OPTICAL AND PHYSICAL PROPERTIES OF ANTIMONY BORATE GLASSES DOPED WITH ERBUIM IONS

L.Beghdadi 1.*, M.Hamzaoui 1, N.Guesmia 1, M.T.Soltani 1

1Université Mohamed Khider Biskra, Laboratoire de Physique Photonique et Nanomatériaux Multifonctionnels (LPPNM), Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Biskra 07 000, Algeria

E-mail:[email protected]

Key words: Antimony borate glasses, Er3+ ions,UV-VIS,DSC,Photoluminescence.

Abstract:

Incorporation of rare earth (RE) elements into various oxide glasses has been a key to the development of many optical devices1. Among the trivalent RE ions, Er3+ plays an important role for its applications as broadband erbium doped fiber amplifiers (EDFA) at the third communication window (1.5 mm)2, frequency up-converters3, infrared lasers, etc. Therefore, the choice of the host material glass is very important in the development of more efficient optical devices based on Er3+ doped glasses. Bulk samples of Er-doped borate–potasium–antimonite glasses have been investigated by transmission and photoluminescence (PL) spectroscopy. Two series of compositions: (70-x) Sb2O3-

20B2O3-10K2O-xEr2O3 and (50-x) Sb2O3-40B2O3-10K2O-xEr2O3, doped with x=0,15-0.25-0,35-0,45 and 0,55 mol% Er2O3, have been chosen for this study. Transmission spectra exhibit sharp absorption bands centred at 450, 489, 521, 545, 652, 795, 975 and 1530 nm, which correspond to absorption of Er 3+ ions and they are attributed to the optical transitions from the ground state 4 I15/2 to the excited states 4 4 2 4 4 4 4 4 F5/2, F7/2, H11/2, S3/2, F9/2, I9/2, I11/2 and I13/2 respectively. The temperature transition Tg of the glasses, onset of the crystallization Tx, and the maximum of crystallization Tp has been measured using DSC. Photoluminescence and UV-VIS. Different physical properties have been also measured such as density, micro-hardness and elastic modulus have measured optical transmission. Judd–Ofelt study has been used to determine the intensity parameters (2, 4, and 6), spontaneous emission probabilities, branching ratios, and radiative lifetimes (R) related to the corresponding optical transitions of Er3+ ions.

(1) K. A. Gschneidner Jr. and L. Eyring, Handbook on the Physics and Chemistry of Rare Earths, Vol. 25 (Elsevier, Amsterdam, 1998). (2) Y. J. Chen, Y. D. Huang, M. L. Huang, R. P. Chen, and Z. D. Luo, Opt. Mater. 25, 271 (2004). (3) J. S. Wang, E. M. Vogel, and E. Snitzer, Opt. Mater.3, 187 (1994).

www.witam2019.univ-batna.dz P13 WITAM2019 QSARSTUDY OF WOGONIN DERIVATIVES AS CYTOTOXICAGENTS Belkadi Ahlem1,* Melkemi Nadjib1, Kenouche Samir2, Felloussi Sara1 1Laboratory of Molecular Chemistry and Environment (LMCE), University Mohamed kheider-Biskra Algeria, 07000. 2 Laboratory of applied chemistry (LCA), University Mohamed kheider-Biskra, Algeria, 07000.

E-mail:[email protected]

Key words:Wogonin, Cytotoxic activity,QSAR, MLR, LOO.

Abstract:

Aquantitative structure–activity relationship(QSAR) study was performed on forty-eight wogonine1 derivatives in the gas phase and the aqueous phase using the following descriptors: SAG, V, log P, HBD, HBA, DM and atomic charges. Multiple linear regression (MLR) was used to quantify the relationships between molecular descriptors and the cytotoxic activity of wogonin derivatives. The predictive power of the obtained models was confirmed by the LOO cross validation method and by external validation. A strong correlation was observed between the experimental and predicted values of biological activity, indicating the validity and quality of the QSAR models obtained2.

(1) JinleiBian, Tinghan Li, TianweiWeng, Jubo Wang, Yu Chen, Zhiyu Li, Bioorganic & Medicinal Chemistry Letters, 27(4),2017, 1012-1016. (2) LM. Shi, H. Fang, W. Tong, J. Chem. Inf. Comput. Sci., 41, 2001, 186–195.

www.witam2019.univ-batna.dz P14 WITAM2019 PARSLEY LEAVES EXTRACT AS GREEN CORROSION INHIBITOR FOR A60 STEEL IN ACID SOLUTION Mokhtar Benarioua*, Nora Bouzeghaia,Mahieddine Naoun, Abdelkader Mihi Corrosion Laboratory, Faculty of Technology, Batna2 University, Batna 05000, Algeria

E-mail:Mokhtar Benarioua: [email protected]

Key words: Parsley, Corrosion, A60 steel, Impedance spectroscopy.

Abstract:

The inhibition effect of Parsley (Petroselium Crispum) leaves extract (PCE) on A60 steel in one molar HCl solution was investigated by weight loss, potentiodynamic polarization and impedance spectroscopy. The deposited film of the inhibitor, on the steel surface, was characterized by scanning electron microscopy and X-ray diffraction. Steel corrosion rate decreased significantly in the presence of PCE. The corrosion inhibition efficiency increased with the increase of PCE concentration up to 92.39 % obtained at 25°C for a 5 gL-1 concentration. Polarization curves showed that PCE acts as a mixed type inhibitor. The adsorption of the extract on the steel surface was spontaneous, physisorption type and according to the Langmuir adsorption isotherm. Results obtained by different tests proved that the extract is an effective green inhibitor for A60 steel corrosion in acid solution.

(1) A. K, Satapathy, G. Gunasekaran, S.C. Sahoo, K. Amit, P.V.Rodrigues, Corrosion Science, 51, 2009, 2848 - 2856. (2) K. P. V. Kumar, M. S. N. Pillai, G. R. Thusnavis, Portugaliae Electrochimica Acta, 28, 2010, 373 - 383. (3) N. Okon, P. Eddy, A. Casmir, E. G. Eno. E. Ebenso, Int. J. Electrochem. Sci., 6, 2011, 5815 - 5829 (4) A. Lecante, F. Robert, M. Lebrini, C. Roos, Int. J. Electrochem. Sci., 6, 2011, 5249 - 5264 (5) T. Ibrahim, M. Habbab, Int. J. Electrochem.Sci., 6, 2011, 5357 -5371. (6) M. E. Ikpi, I. I. Udoh, P. C. Okafor, U. J. Ekpe, E. E. Ebenso, Int. J. Electrochem.Sci., 7, 2012, 12193 -12206. (7) M. Ghadah Al-Senani, Int. J. Electrochem. Sci., 11, 2016, 291 - 302. (8) N. Djeddi, M. Benahmed, S. Akkal, H. Laouer et al, Res. Chem.Intermed., 41,2015, 4596 (9) M. Ramananda Singh, J. Mater. Environ.Sci., 4, 2013, 9 -126. (10) A. I. Ikeuba, P. C. Okafor, U. J. Ekpe,Eno E. Ebenso, Int. J. Electrochem. Sci., 8, 2013, 7455 - 7467. (11) K. C. R. Ferreira, R. F. B. Cordeiro, J. C. Nunes, H. Orofino, M. Magalhães, A. G. Torres, E. D'EliaInt, J. Electrochem. Sci., 11, 2016, 406 - 418. (12)T. F. Souza, M. Magalhães, V. V. Torres, E. D’Elia, Int. J. Electrochem. Sci.10, 2015, 22 - 33. (13) K. Akbarzade, I. Danaee, , Iran. J. Chem. Chem. Eng., 37, 2018, 135 - 143. (14) S. F. Abd El-Aziz, A. M. El-Azaly, , Zaštitamaterijala, 59, 2018, 226 - 236. (15) E. E. El-Katori, S. Al-Mhyawi, , Green Chemistry Letters andReviews, 12, 2019, 31-48.

www.witam2019.univ-batna.dz P15 WITAM2019 COUPLAGE AB-INITIO CALPHAD POUR L’ETUDE DES PROPRIETES STRUCTURALES, ELASTIQUES ET THERMODYNAMIQUES DU SYSTEME AL-BA R. Benhafid *, A. Belgacem Bouzida2, Y. Djaballah3 et H. Righi4

Laboratoire d’Etudes Physico-Chimiques des Matériaux(LEPCM), Département de Physique, Faculté des Sciences de la Matière, Université Batna 1, Batna, Algérie

E-mail:[email protected]

Mots clés : Calculs ab initio, Modules d’élasticité, CALPHAD, Diagrammes de phases.

Résumé :

Nous présentons une étude ab-initio des propriétés structurales, élastiques et thermodynamiquesdes composés : Al4Ba, Al13Ba7, Al5Ba3, Al5Ba4. Les calculs ont été effectués dans le cadre de la théorie DFT1, adoptant la méthode PAW implémentée dans le code VASP avec l’approximation du gradient généralisé (GGA). Les paramètres des mailles calculés sont en bon accord avec ceux des expériences avec un écart inférieur à 1,41%2.De même, les constantes élastiques (Cij) ont été calculées et les modules d'élasticité polycristallin (B, G, E, , …) ont été estimés en fonction des approximations de Voigt, Reuss et Hill et interprétés. Les calculs des énergies sont effectués pour la détermination des enthalpies de formation des quatre composés binaires. Le système Al-Ba a été évalué thermodynamiquement par la technique CALPHAD3 (CALculation of PHAse Diagram) à l'aide de deux logiciels BATNABIN4, 5 et PANDAT. Alors que le modèle de Redlich – Kister est utilisé pour formuler l'énergie d’excès de Gibbs de la phase liquide du système. Tous les composés intermétalliques ont été traités comme des composés stœchiométriques et leurs énergies de Gibbs ont étédéterminés. Le diagramme de phases établi présente un très bon accord avec celui présenté par Itkin et Alcock6.

(1) W. Kohn and L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev., 140, 1965, 1133-1138. (2) R. Benhafid, A. Belgacem Bouzida, Y. Djaballah, A. Candan. A. Iyigör, G.Uğur, Thermodynamic Modeling of the Al-Ba and Ba-Ge Systems Supported by First-Principles Calculations, J. Phase Equilib. Diff., 40, 2019, 195-205. (3)L. Kaufman, H. Bernstein, Computer Calculation of Phase Diagrams with Special Reference to Refractory Metals, Academic Press, 1970. (4)A. Belgacem-Bouzida, Y. Djaballah, and M. Notin, Calorimetric Measurement of the Intermetallic Compounds Cr3Ga and CrGa4 and Thermodynamic Assessment of the (Cr-Ga) System, J. Alloys Compd., 397, 2005, 155-160. (5)Y. Djaballah, Modélisation des Solutions Liquides et Solides Non Stœchiométriques des Alliages Binaires et Ternaires, Thèse de Doctorat, Université Batna 1, Algérie, 2005.

www.witam2019.univ-batna.dz P16 WITAM2019 FIRST-PRINCIPLES INVESTIGATIONS OF INTERMETALLICS IN THE AL-EU SYSTEM Soumia Boudraa, Yassine Djaballah and Aissa Belgacem Bouzida Laboratory of Physical and Chemical Study of Materials (LEPCM), Physics Department, Faculty of Matter Science, University of Batna1, Algeria, 05000, Algeria.

Email: [email protected],[email protected],[email protected]

Keywords: First principles calculations, Al-Eu system, Phase diagram.

Abstract First-principles calculations within density functional theory (DFT) with the projector augmented wave (PAW) [1].As implanted in the VASP code [2, 3]. Technique was used to investigate the stabilities of intermetallics in the Al-Eu system at 0 K.Three intermetallics: EuAl2, EuAl and

EuAl4were investigated in their observed experimental structures. Enthalpies of formation of the Al- Eu intermetallics have been calculated. The calculated lattice constants and enthalpies of formation are in good agreement with experimental and other theoretical results.

Fig 1: Calculated enthalpy of formation for the stable intermetallic compounds in Al–Eu system.

(1)W. Kohn and L.J. Sham, Phys. Rev, 1965, 140, p A1133-A1138. (2) G. Kresse and J. Furthmuller, Phys. Rev. B, 1996, 54(16), p 11169-11186. (3) G. Kresse and J. Furthmuuller, Comput. Mater. Sci., 1996, 6(1), p 15-50. (4) M. C. Gao, A. D. Rollett, and M. Widom 75, 174120 (2007).

www.witam2019.univ-batna.dz P17 WITAM2019 NUMERICAL SIMULATION AND EXPERIMENTAL INVESTIGATION OF A MAGNETOHYDRODYNAMIC PROCESS: APPLICATION ON ELECTROMAGNETIC STIRRING OF TERNARY METALLIC ALLOY (Ga-In-Sn) Brahim HIBA1,*, Lakhdar HACHANI1, Abdallah NOURI2, Kader ZAIDAT3, Yves AUTRELLE3 1 Laboratoire Physique de Matériaux, BP 37 G Boulevard des martyrs, Université Amar Telidji de Laghouat, Laghouat (03000), Algérie) 2Department of Material Science, University of Amar Telidji Laghouat, Algeria 3SIMAP-EPM PHELMA, University of Grenoble Alpes, BP75, 38402 Saint Martin d’Hères Cedex, France

Email: [email protected]

Key words: Electromagnetic stirring, magnetohydrodynamic, traveling magnetic field, linear inductor.

Abstract:

In this work, we present a multiphysics computational study of a traveling magnetic field (TMF) and its application to control the dynamics behaviour of the selected metallic alloy (Ga-In-Sn). The results are obtained by a 3D numerical simulation of a linear inductor using COMSOL software and consolidated with experimental characterization. The built model allows us to carry out some numerical experiments in order to discern the ability of the proposed linear inductor to generate and control a travelling magnetic field, which in turn, creates a controlled movement in the liquid charge. Furthermore, we investigate experimentally the motion of a liquid Ga-In-Sn metallic alloy in a parallelipedic box submitted to time-dependent electromagnetic forces.

(1) HACHANI L., SAADI B., WANG X.D., NOURI A., ZAIDAT K., BELGACEM-BOUZIDA A., AYOUNI-DEROUICHE L., RAIMONDI G., FAUTRELLE Y., Experimental Analysis of the Solidification of Sn-3wt.%Pb Alloy Under Natural Convection, , International. Journal of Heat Mass Transfer Vol 55 (7–8) 1986–1996. 2012. (2) HACHANI L., ZAIDAT K., SAADI B., WANG X-D., FAUTRELLE Y., Solidification of Sn-Pb Alloys: Experiments on the Influence of the Initial Concentration, International Journal of Thermal Sciences Vol 91, 34-48. 2015. (3) HACHANI L., ZAIDAT K., FAUTRELLE Y., Multiscale Statistical Analysis of the Tin-Lead Alloy Solidification Process, International Journal of Thermal Sciences Vol 110, 186-205. 2016. (4)E. TABERLET AND Y. FAUTRELLE, Turbulent Stirring in an experimental induction furnace, Journal of Fluid Mechanics, 159 (1985) 409-431.

www.witam2019.univ-batna.dz P18 WITAM2019

EFFECT OF SACCHARIN AND DEPOSITION TIME ON NI100- XPX ALLOY ELECTRODEPOSITION 1 2 C. BENYEKKEN ,*A.BENHAYA 1 Laboratoire d'études physico-chimiques des matériaux (LEPCM), Faculté des Sciences de la Matière, Université Batna1 , Batna -05000, Algerie. 2 Laboratoire de l'électronique avancée (LEA),Département d'Electronique, Faculté de Technologie, Université Batna 2 , Batna -05000, Algerie.

E-mail : [email protected]

Key words: Nickel phosphorus, thin films, electrodeposition, chronoamperometry.

Abstract:

Phosphorus nickel alloy was prepared and deposited at room temperature on copper substrate by the chronoamperometry technique in a sulphate bath. The effect of depoisition time and saccharin on the chemical composition, nucleation and growth, the structure and surface morphology during the electrodeposition of this alloy was presented in this work. X-ray microanalysis showed that the content of phosphorus in the prepared alloys decreases with increasing deposition time, and saccharine. Chronoamperograms analysis indicated that the nucleation process is instantaneous and of three- dimensional growth and is controlled by kinetics whether in presence or absence of saccharin. X-ray diffraction analysis revealed an amorphous structure while SEM micrographs showed a smooth appearance with pore presence for the different times of deposition with or without saccharin.

(1)J. Crousier, Z. Hanane, J-P.Crousier, Thin Solid Films., 248,1994, 51-56. (2)C.B Ma, F.H Cao, Z. Zhang, J.Q Zhang, Applied Surface Science., 253, 2006, 2251–2256. (3) M. M. Vparente, O. R. Mattos, S.L Diaz, P. Lima Neto, F. J. Fabri Miranda, Journal of Applied Electrochemistry., 31, 2001, 677–683. (5)D. B. Lewis, G. W. Marshall,Surface and Coating Technology., 78, 1996, 150-156. (6)m. Y.abyaneh.Electrochemica Acta., 27, 1982,1329-1334. (7) S. Tebbakh, Y. Messaoudi, A. Azizi, N. Fenineche, G. Schmerber and A. Dinia, Transactions of the Institute of Metal Finishing., 93, 2015, 196-204. (8) F. Zhaoheng,Trans. Nonferrous Met. Soc. China.,7,1997,148-151. (9) H. Ashassi-Sorkhabi, S.H. Rafizadeh,Surface and Coatings Technology.,176, 2004, 318–326.

www.witam2019.univ-batna.dz P19 WITAM2019 FIRST-PRINCIPLES INVESTIGATION ON HALF-METALLIC FERROMAGNETISM PROPERTIES OF DMSS MATERIALS O. Cheref1,* S. Benalia1 ,2, D. Rached1 1 Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algérie 2 Département de physique, Institue des sciences et des technologies, Centre universitaire de Tissemsilt, Tissemsilt (38000), Algeria.

E-mail : [email protected]

Key words: DMS, Electronic properties, Magnetic properties, Spintronics.

Abstract:

Using the first-principles calculations with the full potential linear muffin–tin orbital (FP-LMTO) method, we investigated the structural, electronic, and magnetic properties of Zn1−xCrxS diluted magnetic semiconductors (DMSs) in wurtzite structures with varying concentrations (x = 0.0625, x =

0.125) of Cr. The electronic properties indicated that Zn1−xCrxS, in all concentrations, exhibited half- metallic ferromagnetic (HMF) behavior with spin polarization of 100%. The density of states showed a hybridization between the p(S) and 3d(Cr) states, which created an antibonding state in the gap that stabilized the ferromagnetic ground state linked to the double-exchange mechanism. Therefore, these compounds are highly likely candidates for spintronic applications.

www.witam2019.univ-batna.dz P20 WITAM2019 INVESTIGATION OF MICROSTRUCTURAL, OPTICAL AND ELECTRICAL PROPERTIES OF SZO FILMS FABRICATED USING AIR-PNEUMATIC SPRAY PYROLYSIS METHOD F.Chouikh1*,Y.Bouznit1, G.Leroy2, N.Woldoff2,M.S.Aida3,Y.Beggah1 1- Laboratory of Materials : Elaborations-Properties-Applications, Jijel University, Jijel 18000,Algeria 2-Unité de dynamique et structure des matériaux moléculaire, Université du Littorale Côte d’Opale 62228 Calais France 3-Thin Films and Interfaces Laboratory, Sciences Faculty, University of Mentouri, Constantine 25000, Algeria.

E-mail : [email protected]

Key words ZnO Oxide, APSP Method, XRD, AFM, Sn doped, X ray.

Abstract:

In this present work and in order to obtain conducting transparent layers, ZnO thin films were deposited by Air_ Pneumatic Spray Pyrolysis (APSP) technique on glass substrates. Our interest is on the investigation of the doping kinds influence on the structural, optical and electrical properties of ZnO thin films. One has used Tin dopant. We varied the rate of doping from 1 to 5 wt. % in the starting solution and we conserved the temperature deposition, the starting solution concentration and deposition time. X-ray diffraction result showed that all the films have the polycrystalline hexagonal wurtzite structure and presented a (0 0 2) preferential growth. Qualitatively the preferred orientation doesn't depend on the dopant concentration, but quantitatively it’s decreased with this last one. In the visible range, Sn doped Zinc oxide thin films (SZO) show a transparency greater than 85 %, the values of the optical band gap were found between 3.25 to 3.28 eV. Atomic Force Microscopy (AFM) revealed spherical nanoscale particles with a decrease in surface roughness for Sn doping. The electrical resistivity decreases gradually with the increase of the Sn doping level and reaches a minimum value (1, 31 10 2 Ω.cm) at 3 wt.% , then increases for additional doping.

AFM morphologies of 1% SZO films

Sample ZnO pure 1% Sn 3 % Sn 5 % Sn 2 Theta(°) 34,5091 34,93385 34,6778 34,6276 dhkl(nm) 2.597 2.567 2.5853 2.589 C(nm) 5.195 5.134 5.170 5.178 Stress(Gpas) -0.956 -6.702 -3.218 -2.481 Rq (RMS) nm / 2,41 4,60 10,56

Lattice parameters, RMS and interreticular distance of Sn doped ZnO films www.witam2019.univ-batna.dz with Sn doping concentration P21 WITAM2019 THERMODYNAMIC MODEL TO CALCULATECU- NINANOPHASE DIAGRAMS BY MEANS OFTHE IDEAL SOLUTIONAPPROXIMATION DEHINA Bachir *, LEFKAIER Iben Khaldoun

Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP 37G, Laghouat, 03000, Algeria. Email:[email protected]

Key words: phase diagrams, thermodynamic, interface, nanophase.

Abstract: In isolated bimetallic nanophase systems the limit amount of matter and surface-induced size effects can change the thermodynamics of first-order phase transformation. In this work we present theoretical modification of Gibbs free energy concept describing first-order phase transformation of binary alloyed nanoparticles taking into account the grain nanosize effects on the equilibrium lines in diagram phases.Based on proven theoretical foundations, a thermodynamic formulation is proposed for the simultaneous construction of phase diagrams, and the calculation of interfacial segregation and interfacial energy. An application is made on binary system. The results show that Cu-Ni nanophase diagrams differ from those of the phase diagrams massive.

www.witam2019.univ-batna.dz P22 WITAM2019 THERMODYNAMIC, MAGNETIC, OPTICAL PROPERTIES OF LANTHANIDE COMPLEXES, WHERE LN= LA, …, LU. Douniazed Hannachi*a,b, Mohamed Fahim Harouna,c, Ahlem Khireddinea, Henry Chermetted* aDépartement de Chimie, Faculté des Sciences, Université de Setif-1, El Bez, Setif, Algerie. bLaboratoire d’Electrochimie, d’Ingénierie Moléculaire et de Catalyse Redox (LEIMCR), Faculté de Technologie, Université Sétif-1, 19000, Sétif, Algerie. cLaboratoire de Physique Quantique et Systèmes Dynamiques, Faculté des Sciences, Université de Setif-1, El Bez, Setif, Algerie. dUniversité de Lyon, Université Claude Bernard Lyon 1, CNRS UMR 5280, Institut des Sciences Analytiques, 69622 Villeurbanne Cedex, France.

E-mail : [email protected]

Keywords: Thermodynamic, electronic structural, Optical, Nonlinear Optical, DFT, TD- DFT.

Abstract:

Thermodynamic properties of the lanthanide complexes Ln(Tp)2 in the gas phase enthalpy (H°), entropy (S°), Gibbs energy (G°), magnetic moment, Mulliken charge of Ln (Ln= La to Lu) atoms and Tp ligand, energy of SOMO and LUMO were obtained at 298.15 K for the optimized structures by means of the B3LYP/CEP-121G levels of theory. Our calculation shows a good correlation between {reverse enthalpy (1/H°), Gibbs energy (1/G°)} with the lanthanide atomic number (R²=0.998) and between G, H and with the inter-triangular separation (h) (R²=0.950). This is evidently coherent with the geometrical variation of h with respect to the atomic numbers. On the other hand, a good fit is obtained between magnetic moment and lanthanide atomic number (R²= 0.989). Furthermore, similar correlations of NLO parameters with other properties like {magnetic moment, Mulliken charges, energy of SOMO and LUMO} do not hold.1

(1) Douniazed Hannachi, Mohamed Fahim Haroun, Ahlem Khireddine, Henry Chermette, New J. Chem., 43, 2019, 14377-14389.

www.witam2019.univ-batna.dz P23 WITAM2019 CRYSTALLIZATION KINETICS OF NEW HEAVY METAL OXIDE GLASSES F.Z.Agti1,*, M.T. Soltani1, M. Baazouzi1, N.Tourta2, H.Youcef 1, H.Trir3 1-University Mohamed khieder Biskra, Laboratory of Physics of Photonics and Multifunctional Nanomaterials, BP 145, RP, 07000, Biskra, Algeria. 2-University Mohamed khieder Biskra Laboratory of Applied Chemistry, BP.154, 07000 Biskra, Algeria. 3-University Mohamed khieder Biskra Laboratory of Semiconducting Materials, 07000, Biskra, Algeria.

E-mail : [email protected]

Key words: recrystallization, differential scanning calorimetry (DSC), FTIR, Sb2O3.

Abstract:

Crystallization kinetic studies of ternary antimonite glasses within the 60 Sb2O3-(40-x) NaPO3- xWO3 system x=(0,5,10,15,20,25) were prepared using the melt quenching technique were performed by non-isothermal methods using differential scanning calorimetry (DSC) its measurements showed an increase in the viscosity of glasses, transition temperature Vitreous Tg from 304 to 325°C and high thermal stability (TX-Tg) > 120°C . The kinetic parameters Ea and n which determine the crystallization reaction mechanism in glasses were obtained using experimental values of the crystallized volume fraction, χ, by applying Ozawa and Chen methods were found to be in good agreement with each other of two compositions 60Sb2O3-35NaPO3-5WO3, 60Sb2O3-35NaPO3- 2 15WO3 the values of crystallization activation energy were calculated in the range of 49.44±4.362, 30.44 ±0.88 Kcal.mol-1 (Chen) and 52.29±4.35, 33.36 ±0.87 Kcal.mol-1 (Ozawa) and Avrami constant, nmoy(SN5W)=2.05, nmoy(15W)= 2,01correspond decreasing nucleation rate. The density of the glasses is measured according to the standard principle of Archimedes, density values are from 4.3 3 5 to 4.9 g/cm so the addition of WO3 makes the glass denser .Optical band gaps and the Urbach energy were calculated from optical transmission spectra have been recorded in the wavelength range 200 and 3000 nm by UV-visible spectrophotometer. The results show an important decrease of the optical band gap from 3.35 to 2.7 ev with the increase of Urbach energy from 0.36 to 0.39 ev 1. The Fourier transform infrared (FTIR) of glasses reveals the existence of SbO3, WO4 and WO6 groups with Sb-O- P, W-O-W and P-O-W vibrations in the present glasses 4. This study could open new avenues of research for ternary antimony-based glasses for applications in photonic and nonlinear optics 3.

(1)G.Poirier, S. Ottoboni,F. C. Cassanjes, A.Remonte, Y. Messaddeq, and S.L. Ribeiro,Phys. Chem. B, 112, 2008, 4481-4487. (2). A. Dahshan, Alloy. Compd, 670, 2016, 306–311. (3) E. L. Falcão Filho, C.A.C.Bosco, G. S.Maciel, C. B.Araujo, M. Nalin, Y.Messaddeq, Appl. Phys. Lett, 83 ,2003, 1292-1294. (4) B.Zhang, Qi.Chen, Li.Song, Li.Huiping, H.Fengzhen, J.Zhang, non-crystalline solids, 354, 2008, 1948-1954. (5) S.Y. Moustafa, M.R. Sahar, S.K. Ghoshal, Results phys, 7, 2017, 1396-1411.

www.witam2019.univ-batna.dz P24 WITAM2019

PHYSICAL PROPERTIES OF CESIUM GERMANIUM-LEAD

MIXED IODIDE PEROVSKITES CS(PB1−XGEX)I3, FIRST- PRINCIPLES COMPUTATIONS FADLA.Mohamed Abdelilah* , BENTRIA.Bachir DAHAME. Tahar,,BENGHIA.Ali Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat, BP 37G, Laghouat, 03000, Alegria.

E-mail : [email protected]

Key words: halide perovskite, solar energy conversion, ab initio, CsPbI3, CsGeI3.

Abstract:

Solar energy it is one of the most renewable source of energy, readily available and free. The majority of devices used nowadays to directly convert the energy of light into electrical energy are silicon solar cells. Perovskites solar cells PSC are very promising for leading the field photovoltaics technologies. They have excellent photovoltaic features such as: long charge-carrier lifetime, large visible light absorption coefficient, optimum bandgap with power conversion efficiency PCE exceeding 23%. Furthermore, PSCs are today the lower production cost photovoltaics technologies. However, the two biggest obstacles for commercial applications of organometallic lead based PSCs are; high toxicity of lead and poor stability. Very recently, all inorganic cesium halide perovskites have gained extensive interests because of the high thermal stability and is suitable for perovskite/Si ‐ tandem. In this work, in order to improve the perovskites stability and eliminate lead toxicity we utilize germanium to partially substitute lead. By mean the density functional theory and pseudo potential plane wave method implemented in CASTEP code, we investigate the structural, electronic, some carrier transport and mechanical properties of cesium lead free iodide perovskites

Cs(Pb1−xGex)I3. We studied the influence of germanium composition on gap and the mechanical behaviour of these materials by increasing the Ge content x from 0.0 to 1.0.

www.witam2019.univ-batna.dz P25 WITAM2019 THE CHEMICAL STABILITY OF DENTAL PORCELAIN PREPARED FROM LOCAL ALGERIAN RAW MATERIALS Fatiha Guerfa1,* Souheila Zouai2 1Faculty of Matter Science, Physic Department, Batna1 University, Batna 05000, Algeria 2Faculty of nature and life science, Matter Science Department, university larbi tebessi, Tebessa 12002 Algeria.

Email: [email protected]

Key words: Dental porcelain, chemical stability, physiological solution.

Abstract: Dental implants have reached an important advancement; especially for helping older generations replaces individual or sets of missing teeth. Today, porcelain plays a vital role in restorative dentistry. Common uses include teeth full coverage as crowns, inlays and onlay porcelain bridges, veneering agents, castable ceramics and porcelain fused to metal 1–8. It is particularly suitable as a restorative dental material because of its glass-like properties, its resemblance to tooth enamel, durability, etc 5–9. Dental porcelain prepared from local Algerian raw materials. Kaolin, quartz and feldspar were derived from Djebel Debagh, Bir Elater and Ain Barbar deposits, respectively. The selected composition was 75 wt.% feldspar, 20 wt.% quartz and 5 wt.% kaolin10. It was prepared by sintering the mixture, where the optimum sintering conditions of dental porcelains at 1200 °C for 2 h gave a relatively higher density (2.47 g/cm3) and excellent mechanical properties, when compared to the density and the mechanical properties values obtained by other works. The three point flexural strength of dental porcelains was about 149 MPa and the Martens micro-hardness about 2600 MPa.10. However, any weight loss was recorded by the immersion of dental porcelain in the physiological solution at 37 °C for six months. This results is in a good agreement with that of ref. 5–6,8, it confirms the chemically very stable of Dental porcelains. By contrasted, for diopside and hydroxyapatite sintered at 1300 °C, the weight loss ratio of about 1.13% and 0.05% is obtained respectivelyfor 48 h11, 12.

(1) K.F. Leinfelderk,J. Am. Dent. Assoc. 131 (1), 2000, 47–51. (2) R. Rushforth, Platin.Met. Rev., 48 (1), 2004, 30–31. (3) R. Van Noort, Dental Ceramics, Introduction to Dental Materials, Ed 2, Mosby, UK, 2002, 231– 242. (4) Jr.A. De Noni, D. Hotza, V.C. Soler, Mater. Sci. Eng. A, 527, 2010, 1730–1735. (5) R.F. Al-Ajlouni, A. Alwahadni, S. Khasawneh,, Dent. News 3 (6), 1999, 33–37. (6) I. Denry, J.A. Holloway, Mater. 3, 2010, 351–368. (7) J.M. Van der Zel, S. Vlaar, W.J. De Ruiter, C. Davidson, J. Prosthet. Dent. 85, 2001, 261–267. (8) S. Chu, I. Ahmad, Pract. Proced. Aesthet. Dent., 17 (9), 2005, 593–598. (9) J.C.M. Castilho, W.M. Takeshita, L.R.A. Santos, L.C. Moraes, E. Medici-filho, M.E.L. Moraes, J. Appl. Oral. Sc., 14 (1),2006,16–20. (10) A. Harabi, F. Guerfa ,, E. Harabi, M. T. Benhassine , L. Foughali, S. Zaiou, Mater. Sci. Eng. C, 65, 2016, 33–42. (11) T. Nonami, J Mater Sci Mater Med., 10(8), 1999, 475-479. (12) S. Zaiou, A. Harabi, N.E.Karboua, E. Harabi,S.Chehhlate,S.E.Barama F. Guerfa , Mater. Sci. Eng. C, 61, 2016, 553-563.

www.witam2019.univ-batna.dz P26 WITAM2019 STUDY OF THE TERNARY METALLIC SYSTEMS WITH QUASI_BINARIES Fatima-Zerara,*, Fouzia-ADJADJ, Aissa-B.Bouzida Laboratory of Physical and Chemical Studies of Materials (LEPCM), Faculty of Materials Science University of Batna1, Batna, Algeria

E-mail: [email protected]

Key words: Ternary systems, Phase Diagrams, quasi-binary, pseudo-binary.

Abstract: Some isoplethic segments of ternary systems enjoy properties of binary systems, even if some of the phases, in equilibrium, are ternary. We call these isopleths quasi-binaries this are of the vertical sections of the poly thermic diagram ternary and who enjoys the same properties as those of a binary phase diagrams.1 The presence of these segments makes the ternary phase diagrams of more easy to exploit since it allows you to have several sub-systems that can be studied independently of each other. The pseudo-binary is almost always in the eutectic form. Only three systems found in the literature show a peritectic, monotectic quasi- binary shape to solid solution unlimited and with defined compounds. The vertical cuts are interesting because they often make it possible to show how a third element modifies a binary diagram while increasing or by narrowing the field of stability of certain phases. The isoplethic segment (or isopleth) is a vertical section of the poly thermic diagram. In this plan, the variables of composition are dependent in a linear way Fig1. The isopleth XB cuts the diagram poly thermic since binary alloying CA of composition X towards the pure component B. A quasi-binary Segment is formed in a ternary system if and only if with the two made up ones are with a congruent fusion. If an element of ternary presents with an adjacent compound a quasi-binary section it is necessary that it is also with congruent fusion.1 The quasi-binary chump end is almost always appeared as a eutectic as for the case of ternary system Mg-Ge-Al² (Fig.2). The study undertaken by Ishida et al3 to reveal the existence of the quasi-binary GaP-PIn in the ternary system Ga-P-In. The quasi-binary one is a simple spindle with unlimited miscibility4 (Fig.3).

T T T T

T

A B X B X C

Fig.1 Isoplethic segment of the poly thermic./.diagram. www.witam2019.univ-batna.dz P27 WITAM2019 THERMAL BUCKLING RESISTANCE OF SIMPLY SUPPORTED FGM PLATES HAVING PARABOLIC- CONCAVE THICKNESS VARIATION FOUAD.BENLAHCENE1,* KHALIL.BELAKHDAR2 1, 2Laboratory of Materials and Hydrology, University of Sidi Bel Abbes, Algeria

E-mail: [email protected]

Key words: FGM plate, thermal buckling, parabolic thickness variation, finite difference method.

Abstract:

This research presents an investigation on the thermal buckling resistance of FGM plates having parabolic-concave thickness variation exposed to uniform and gradient temperature change. An analytical formulation is derived and the governing differential equation of thermal stability is solved numerically using finite difference method. A specific function of thickness variation is introduced where it controls the parabolic variation intensity of the thickness without changing the original material volume. The results indicated that the loss ratio in buckling resistance is the same for any gradient temperature profile. Influencing geometrical and material parameters on the loss ratio in the thermal resistance buckling are investigated which may help in design guidelines of such complex structures.

www.witam2019.univ-batna.dz P28 WITAM2019 DFT CALCULATIONS OF STRUCTURAL, OPTOELECTRONIC AND THERMODYNAMIC PROPERTIES

OF GaPXAs1-X SEMICONDUCTOR S. Gagui1,2, B. Zaidi3, B. Chouial2, B. Hadjoudja2, H. Meradji1, S. Ghemid1 1Laboratoire de Physique des rayonnements, Université Badji Mokhtar, Annaba, Algeria 2Laboratory of Semiconductors, Department of Physics, University of Badji-Mokhtar, Annaba, Algeria 3Department of Physics, Faculty of Material Sciences, University of Batna 1, Batna, Algeria

E-mail:[email protected]

Key words: GaPxAs1-x, DFT, optoelectronic properties, thermodynamic properties.

Abstract:

Present paper deals with the study of structural, optoelectronic and thermodynamic properties using the full-potential linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach, the Wu and Cohen generalized gradient approximation

(WC-GGA) is used for the structural properties of the GaPxAs1-x with 0 ≤ x ≤ 1. Moreover, the modified Becke-Johnson (mBJ) approximation is also used for band structure calculations. The optical constants, including the dielectric function ε(w) and the refractive index n(w) are calculated. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing,

ΔHm, and the phase diagram. It was shown that these alloys are stable at high temperature. The results obtained are compared with other available theoretical calculations and experimental measurements.

www.witam2019.univ-batna.dz P29 WITAM2019 THERMAL AND ELASTICS CHARACTERIZATION OF NEW

GLASSES SB2O3-NAPO3- WO3 Guesmia Nesrine 1, Hamzaoui Majda 1, Beghdadi Lina 1, Soltani Mohamed Toufik 1 Laboratoire de Physique Photonique et Nanomatériaux Multifonctionnels, Université de Biskra, Algérie.

E-mail : [email protected]

Keywords:Sb2O3,elastic properties, temperature of glass transition, Young module (E).

Abstract

In this work, vitreous samples were prepared in the ternary system (90-x) Sb2O3-xNaPO3 -10WO3 with x varying from 10 to 80 were synthesized in sodocalcics crucibles, by using tradition (melt- casting) method. The glass transition temperature Tg, and the onset of the crystallization Tx range from 290 to 336°Cand from 377 to 417°C respectively. The thermal stability factor (Tx-Tg) lies between 87 and 105°C. Ultrasonic’s velocities were measured by using pulse echo method to determine the elastics parameters (E, G, K, L, ν) and other physical properties were also measured, such as density and microhardness. However, the evolution of the physical properties such as glass transition temperature, elastic modulus and microhardness is similaire and isn’t monotonous (increases for 10≤ x≤ 70, then decreases for x=80). The DSC curves were characterized to confirm the glassy nature of all samples analyzed in these compositions after the melting process. For this ternary system, we have observed that a glass composition is stable and has a high Young module when we increases the NaPO3 content (for 10< x≤ 70), therefore become more rigid; it will be very easy to produceoptical fibre.

www.witam2019.univ-batna.dz P30 WITAM2019

EUROPIUM OXIDE DOPED SB2O3-B2O3-LI2O A NEW GLASSES FOR RED LIGHT EMISSION IN LED APPLICATIONS H. Youcef 1, M. T. Soltani1, M. BAAZOUZI 1 and F.Z. Agti1. 1 Laboratoire de Physique Photonique et Nanomatériaux Multifonctionnels, Université de Biskra, Algérie.

E-mail : [email protected]

Key words: glasses, Sb2O3, europium,LED, emission, excitation, UV-Vis, DSC.

Abstract:

This work reports the synthesis of new glasses based on Sb2O3 doped with europium oxide for red light emission in LED applications. The glass system 70-x (Sb2O3) -20 (B2O3) -

10 (Li2O): x Eu2O3 (x = 0.25, 0.5, 0.75 and 1.0 mol %) have been prepared using the conventional melt quenching method. Differential scanning calorimetry (DSC) measurements have shown that the temperature of glass transition Tg is in the range [276 – 281°C] with a stability factor ΔT=Tx-Tg generally greater than 100°C.The UV-vis spectra reveal the presence of five absorption bands corresponding to the transitions of Eu3+, respectively 7 5 7 5 7 4 7 5 7 5 ( F0→ D4, F0→ G4, F0→ G2, F0→ L6, F0→ D2). Glass samples are transparent in the visible range1.The emission spectra of Eu3+ doped glasses upon excitation at 394 nm radiation were measured using a Horiba Yvon Fluoromax-4P fluorimeter. The spectra shows 5 5 7 5 7 5 7 emission bands in the range 400–800 nm corresponding to the D0→ F0, D0→ F1, D0→ F2, 5 7 5 7 2 D0→ F3 and D0→ F4 transitions,respectively .The CIE diagram of these glasses confirms their possible red light emission in LED applications.

(1) S. Arunkumar, K. Marimuthu, Luminescence, 139, 2013, 6–15. (2) B. Damdee, K. Kirdsiri, J. Kaewkhao, Key Engineering Materials, 380,2016, 675-676.

www.witam2019.univ-batna.dz P31 WITAM2019

THERMODYNAMIC ASSESSMENT OF THE AL-YB BINARY SYSTEM SUPPORTED BY AB-INITIO ENERGY CALCULATIONS Hadji Nour El Houda1,* Belgacem Bouzida Aissa1

1 Laboratoire d’etudes physic-chimique, Batna1, Algerie

E-mail : [email protected]

Key words: Al Yb, calphad, optimization, Ab-initio calculations.

Abstract:

The Al-Yb phase diagram was investigated for the first time by A.Palenzona (1) by using differential thermal, microscipic and X rays analysis. The system was assessed by K.A. Gschneider, Jr and F.W. Calderwood (2) then F.G. Meng, L.G. Zhang, H.S. Liu and Z.P. Jin (3).

The system contain 2 intermetallics compounds, their enthalpies of formations were calculated in this work by using AB-initio method. The previous enthalpies of formations were using with the experimental points to estimate the phase diagram depending on the CALPHAD (CALculation of PHase Diagram) using the Batnabin calculation code.

(1) A.Palenzona, Journal of the Less-Common Metals, 4, 1972, 289-292. (2) K.A. Gschneider, Jr and F.W. Calderwood, Bulletin of Alloy Phase Diagrams Vol. 10 No, 1, 1989, 47-48. (3) F.G. Meng, L.G. Zhang, H.S. Liu and Z.P. Jin, Journal of Alloys and compounds 452, 2008, 279- 282.

www.witam2019.univ-batna.dz P32 WITAM2019 ETUDE THERMODYNAMIQYE DE DIAGRAMME D’EQUILIBRE DE PHASES DE SYSTEME BINAIRE Cu-Ca Chahira Hamizi1,2 et Yassine Djaballah1

1Laboratoire d’Etude Physico-chimique des Matériaux (LEPCM), Département des Sciences de la Matière, Faculté des Sciences, Université de Batna 1, Algérie. 2Département de Physique, Faculté des Sciences et de la technologie, Université de khenchela, Algérie. ……………………………………………… e-mail: [email protected],

Mots clés : Diagramme de phases, Cu-Ca, BATNABIN, Calphad.

Résumé: L’industrie exige actuellement, des alliages de plus en plus complexes pour des applications qui requièrent des caractéristiques physiques de plus en plus performantes. La connaissance des propriétés physico-chimiques de tels matériaux nécessite d’abord la détermination de leurs grandeurs thermodynamiques puis la prévision de l’évolution de leurs propriétés thermomécaniques lors de l’usage industriel.

L’objectif de ce travail est d’apporter une étude détaillée du système Cu-Ca, afin de clarifier leurs propriétés physico-chimiques. L’optimisation des fonctions thermodynamiques et la restitution des diagrammes d’équilibres de phases est effectué grâce au logiciel BATNABIN. Ce programme est basé sur la collection d’un ensemble incomplet des données expérimentales et la modélisation de l'enthalpie libre de chaque phase existante dans le système. Cette étude a donné des résultats très satisfaisant soit pour les diagrammes de phases ou les grandeurs thermodynamiques en comparaison avec les données expérimentales de la littérature.

Référence : (1) T.B. Masslski,Binary Alloy phase diargrams ,ASM International, 1990. (2) A. Indelli and A. Pelenzona, J. Less-common Met, 25 , 333-335 (1971). (3) P. R. Subramanian and D. E. Laughlin, Bulletin of alloy diagrams, 9 (3a), (1988). (4) Y. Djaballah, Thèse de doctorat, Université de Batna, 2005.

www.witam2019.univ-batna.dz P33 WITAM2019 SYNTHESISANDCHARACTERIZATIONOF Ag-DOPED

TiO2THINFILMSOBTAINEDBYSOL-GEL F. Hanini1,*, A. Daouadi1, Z. Sahraoui1, A. Bouabellou2, Y. Bouachiba2,3, A. Taabouche4, and F. Kermiche5 1Applied and Theoretical Physics Laboratory, University of Larbi Tébessi-Tébessa, Constantine Road 12002, Tébessa, Algeria 2Thin Films and Interfaces Laboratory, University of Frères Mentouri Constantine 1, 25000 Constantine, Algeria 3Department of Materials Science Engineering, National Polytechnic School of Constantine, Nouvelle Ville Universitaire Ali Mendjeli, Algeria 4Faculty of Hydrocarbons and Renewable Energies and Earth and Universe Sciences, University Kasdi Merbah, 30000 Ouargla, Algeria 5Department of Exact Science, Higher Normal School of Sétif, ENS El-Eulma, 19600 Sétif, Algeria

E-mail :: [email protected] or [email protected]

Key words: Sol-Gel, TiO2, anatse, AFM, refractive index, optical band gap.

Abstract:

Ag-doped TiO2 (Ag:TiO2) thin films were deposited by sol-gel method on glass substrates.

Structural and optical properties of undoped and silver doped TiO2 films were studied by mean of Raman spectroscopy (Raman) and UV-Visible spectroscopy. The structure of the films is that of anatase phase.AFM images, nanoparticles size and surface roughness mean square values showed that the surfaces of Ag: TiO2films are smoother than that of undoped TiO2 films..The optical transmittance of simples is the range of 60 to 85% in the visible region. The optical band gap undergoes a blue shift from 3.58 to 3.23 eV for undoped and 7wt. % Ag doped TiO2 respectively. The values of refractive index and disorder increases with increasing silver doping which is in the range 0 to 7% wt, in parallel the porosity decrease.

www.witam2019.univ-batna.dz P34 WITAM2019 THE STUDY OF THERMOELECTRIC PROPERTIES OF XPN2 (X=LI, NA) I. Mili1,2*, H. Latteli1,2, Z.Charifi1,2, T. Ghellab1,2, H. Baaziz1,2 .

1 Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria 2 Laboratory of physics and chemistry of materials, University of M’sila Algeria

E-mail : [email protected]

Key words:Boltztrap, electrical conductivity, electronic thermal conductivity, Seebeck coefficient.

Abstract:

The calculation of transport properties such as electrical conductivity, electronic thermal conductivity and Seebeck coefficient are performed using Boltztrap1 which is a tool for evaluating those properties, by solving Boltzmann transport equation in the constant relaxation time approximation. The efficient thermoelectric materials of XPN2 (X=Li and Na) compounds, have obvious attractive characteristics that makes them promising as thermoelectric energy converters in the range of medium temperature. Therefore, the calculation of the thermoelectric properties were the goal of our study, in other words the calculation of the Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity and the merit factor ZT. In other hand, using the boltztrap1 code for calculating the semi-classic transport coefficients. We clarified the effect of the temperature, the concentration of the charge carriers and the crystalline structure on the thermoelectric performance. We found that the maximum ZT value of the chalcopyrite compounds LiPN2 and NaPN2is very close to unity for the n and p types. This means that these compounds are good thermoelectric devices.

(1) G. K. H. Madsen and D. J. Singh, Boltztrap. A code for calculating band-structure dependent quantities, Computer Physics Communications 175, 2006, 67.

www.witam2019.univ-batna.dz P35 WITAM2019 INVESTIGATION DES PROPRIETES PTOELECTRONIQUES DES DIODES LASER InP/InGaAsP F. Z. Khelifati1, 2*, A. Doghmane2, A. Guerraoui3,D. Nebti2, N. Abdelmoula4 and Z. Hadjoub2 1- Université Chadli Bendjedid, Faculté des sciences et de la technologie département de physique BP 73 El- Tarf 36000, Algerie. 2- Laboratoire des Semi-Conducteurs, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, BP 12, Annaba, DZ-23000, Algeria, E-mail: [email protected] 3- PRIMALA, Département de Physique, Faculté des Sciences des Matériau, Université de Batna 1, DZ-05000, Algérie. 4-Laboratoire des Matériaux Multifonctionnels et Applications, Faculté des Sciences de Sfax, B.P.1171, Route de Soukra, Km 3,5, 3080, Sfax, Tunisia

E-mail : [email protected]

Key words : InGaAsP/InP, Diode laser, Puissance optique, Atlas Silvaco.

Abstract :

Parmi les convertisseurs d’énergie électriques/optiques, les diodes lasers à semi-conducteurs se présentent comme des composants très efficaces qui fournissent leur énergie de sortie dans des spectres d'émission relativement étroits.1, 2 Par ailleurs, le choix adéquat du semi-conducteur de la couche active permet de couvrir différentes gammes de longueurs d'onde. Actuellement, au vue de ses propriétés électriques et optoélectroniques, le composé quaternaire InGaAsP fait l'objet d'études approfondies et il suscite un intérêt considérable. C’est dans ce contexte que nous considérons l’une des structures de base de l’optoélectronique moderne représentée par l’hétérojonction InGaAsP/InP. Ainsi, on s’est intéressé à l’investigation de la diode laser InP/InGaAsP qui trouve son application dans plusieurs domaines, notamment en télécommunications. En effet, les diodes laser à base de InP couvrent la gamme des longueurs d'onde allant de 1 µm à 2 µm.3 Pour mener à bien cette étude, nous avons utilisé le logiciel Atlas Silvaco pour (i) proposer et optimiser la conception de la structure et (ii) étudier l’influence de la tension de l’anode sur les variations de plusieurs paramètres : le courant de l’anode, la densité des photons et la puissance optique de la diode. Les résultats obtenus ont montré qu’au delà d’une tension de seuil évaluée à 1.2 V, le courant de l'anode augmente avec l’augmentation de la tension de l’anode. Ainsi, la valeur de la tension de seuil déduite pour la présente structure est une nette amélioration de celle généralement donnée (1.5 V) pour ce genre de composants. Par ailleurs, nos résultats ont révélé que la puissance optique augmente avec l’augmentation de l'intensité du courant de l'anode. Enfin, nous avons montré que la densité des photons augmente au fur et mesure que la tension de l’anode croît.

(1) Y. Gu, HuiLu, F .Yueming and Y. Cui, Materials Science and Engineering., 317, 2018, 012007-4. (2) L. Ruicong, L. Yuanyuan, C. Xue, and Y. Fuhua, Journal of Semiconductors.,36(4), 2015, 044008- 4. (3) A. Gourevitch, Stony Brook University,2006.

www.witam2019.univ-batna.dz P36 WITAM2019 THEORETICAL CALCULATIONS OF THERMODYNAMIC PROPERTIES OF METALLIC COMPOUNDS LAIB Souhila Laboratory of Chemistry and Environmental Chemistry LCEE, Department ofChemistry, Facultyof Matter Sciences,University of Batna-1, Algeria

E-mail : [email protected]

Key words: Thermodynamic stability, Ruthenium compounds, DFT calculations, Enthalpy H.

Abstract:

5 5 5 The thermodynamic stability of ruthenium compounds (ŋ -C9H7)RuL, with L = (ŋ -C9H7) and (ŋ -

C5H5) is given by thermodynamic parameters (Gibbs free energy G, Enthalpy H and Entropy S). These parameters are obtained using density functional theory (DFT) 1 calculations in Gaussian 09 package 2 at B3LYP/6-31++G (d,p)at constant temperature 298 K. In the reduction reaction mechanism on two compounds, the reactants are thermodynamically stables (G > 0).

(1) R.G. Parr, W.Yang, Oxford University Press, New York, 1989. (2) M. J. Frisch et al, Gaussian 09 Revision A. 1, Gaussian Inc, Wallingford CT, 2009.

www.witam2019.univ-batna.dz P37 WITAM2019

FIRST PRINCIPLE STUDY OF STRUCTURAL, ELECTRONIC AND

MAGNETIC PROPERTIES OF RBTMF3(TM = MN, FE, CO,NI) M.Menaceur a*, S. ABDELOUAHED b , R. Belghit c aLaboratoire de Magnétisme et Spectroscopie des Solides, Département de Physique, Université Badji Mokhtar Annaba B.P. 12, Annaba 23000, Algeria. bDépartement de Physique,Université de Souk AHRAS cLaboratoire d'Etude des Surfaces et Interfaces de la Matière Solide (LESIMS) , Département de Physique, Université Badji Mokhtar Annaba B.P. 12, Annaba 23000, Algeria.

E-mail: [email protected]

Key words:RbTMF3, FP-LAPW, Ferromagnetism, TB-mBJ.

Abstract Based on the density functional theory, the full potential linear augmented plane wave (FP- LAPW) method has been employed to predict structural, electronic, optical and magnetic properties ofRbTMF3(TM = Mn, Fe, Co,Ni),structural properties were performed using the Perdew-Burk- Ernzehof Generalized Gradient Approximation (PBE-GGA) while the electronic and magnetic properties were treated by the modified Becke-Johnson potential TB-mBJ. The ground-state properties were determined in the cubic ABX 3 perovskite structure (space group pm-3m).The calculated spin- polarized electronic band structures in ferromagnetic phase of the studied compounds show that

RbMnF3, RbFeF3, RbCoF3 and RbTMF compounds behave as a half-metallic materials.making these materials suitable for spintronic applications.

(1) J. C. Slater, Wave Functions in a Periodic Potentia, Phys. Rev. 51 (1937) 846–851. (2)Muhammad Raza ur rehman Hashmi, Muhammad Zafar, M Shakil,Atif Sattar1, Shabbir Ahmed1, and S A AhmadChin, Phys. B Vol. 25, No. 11 (2016) 117401.

www.witam2019.univ-batna.dz P38 WITAM2019 FIRST-PRINCIPLES INVESTIGATION OF THE STRUCTURAL, ELECTRONIC, OPTICAL, THERMAL AND

THERMODYNAMIC PROPERTIES OF BBi1-XASX TERNARY ALLOY Y. Megdoud1.2,*, L.Tairi2, R.Mahdjoubi1,2, S.Ghemid2 and H.Meradji2 1Laboratory for the Study of Surfaces and Interfaces of Solid Matter (LESIMS), Département of Physics, Faculty of Science, Badji Mokhtar University, Annaba, Algeria. 2LPR Laboratory, Département of Physics, Faculty of Science, Badji Mokhtar University, Annaba, Algeria.

E-mail: [email protected]

Key words: FP-LAPW, WC-GGA, DFT, Wien2K and mBj.

Abstract:

First-principle calculations have been used to study the structural, electronic, optical, thermal and thermodynamic properties of the BBi1-xAsx ternary alloys,using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach, the approximation of the Wu-Cohen generalized gradient (WC-GGA) was used for calculating the exchange and correlation potential. However, the mBJ approximation has been used in the calculation of band structures. First, several phases were considered in order to confirm the most stable phase adopted of the alloy for each concentration x (x = 0.25, 0.5, 0.75). In addition, we studied the band structures of the alloy in the most stable phase which reveals the presence of a semiconductor behavior. The composition dependence of the lattice parameter, the compressibility modulus and the energy gap has been analyzed. The lattice parameter for the alloy has a small deviation from the Vegard law. A large deviation of the compressibility modulus with respect to the linear dependence law (LCD) has been observed. For the gap, the factor of the disorder determined by our calculations agrees well with that determined in the literature. The physical origins of the disorder parameter were explained by Zunger's approach. The dielectric function,reflectivity, refractive index and absorption coefficient are calculated to investigate the optical properties. The thermal effects on some macroscopic properties of alloys have been studied using the Debye quasi-harmonic model, in which phonon effects are considered.Finally, we have also studied the thermodynamic properties of alloys in order to determine the critical temperature.

www.witam2019.univ-batna.dz P39 WITAM2019 DFT STUDY OF THE STEREOSELECTIVITY OF α- NITROSOSTYRENE ON THE VARIOUS DIENOPHILES Merouani Hafida1,2, Bentaleb Besma3 1 Faculty of Technology,University of Batna 2 (Mostefa Ben Boulaid), 05000 Batna, Algeria. 2 Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, University of Batna 1(EL-Hadj Lakhdar), 05000 Batna, Algeria. 3 Faculty of Science, University ofM'sila, Algeria.

E-mail: [email protected]

Key words:α- nitrosostyrene, stereo and regio- selectivity, thermodynamic parameters, IED, DFT.

Abstract: In the framework of study the reactivity of α-nitrosoalkenes in the [4 + 2] or even [3 + 2] heterocycloaddition reaction and to contribute to this reaction, we have considered the action of α- nitrosostyrene R1 on the dienophiles, In the particular structure of α-nitrosostyrene, the double bond C = C conjugated with the nitroso group N = O, predicts a heterodiene behavior, we opted for the dienophiles: 2-methoxypropene (R2)[1], 2-hydroxymethylene indan-1-one (R3 where X = H) and its substituted derivatives, 2-hydroxymethylene-3-methylindan-1-one (R3 where X = CH3) and 2- hydroxymethylene-3-phenylindan-1-one (R3 where X = Ph).

Schema In this case, it is proposed to study theoretically the competition between the two hetero cycloaddition [4 + 2] and [3 + 2]. DFT (B3LYP/6-31G*)[2-4] computations provide useful insights into the origins of this stereo and regio -selectivity. The analysis of the reactivity descriptor results shows the reactions carry a character IED (inverse electron demand) and the calculation of the activation energies, thermodynamic parameters and the indices of reactivity deriving from the DFT correctly predict the experimental regio-selectivity of these reactions Diels Alder.

(1) D.E. Davies; T.L. Gilchrist; T.G. Roberts, J. Chem. Soc. Perkin Trans I, 1983, 1275-1281. (2) A. D. Becke, J. Chem. Phys. 1993, 98, 5648. (3) C. W. Lee, Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.

www.witam2019.univ-batna.dz P40 WITAM2019

(4) M. S. Gordon, Chem. Phys. Lett. 1980, 76, 163. CALCULATION OF FORMATION ENTHALPIES OF MAGNESIUM-BASED COMPOUNDS IN SYSTEMS MG-X (X = Pb, Sn, Ge) Miloudi Anhar,, Adjadj fouzia Faculté des Sciences de la Matière, Département de Physique, Laboratoire des Etudes Physico-chimiques des Matériaux, Université Batna 1, Algeria.

E-mail : [email protected]

[email protected]

Key word:ab-initio,enthalpies of formation, Mg-X systems (X= Pb, Sn, Ge).

Abstract: Calculations of the first principles, based on functional density theorystudied systems include Mg-X (Pb, Sn, Ge), the computed enthalpies of formation of the binary compound in these systems are compared with the experimental data.They were performed using the pseudo-potentials as implemented in VASP (Vienna Ab-initioSimulation Package) [1, 2].

The Mg-X binary systems (Pb, Sn, Ge) contain a single defined compound of the type

Mg2X (Mg2Pb, Mg2Sn, Mg2Ge)heir crystalline structures are presented in the following table:

systéme Formula Space group Pearson symbol

Mg-Pb Mg2Pb Fm ̅3m cF4

Mg-Sn Mg2Sn Fm ̅3m cF4

Mg-Ge Mg2Ge Fm ̅3m cF4

(1) Kresse G, Furthmuller J. Phys Rev B 1996;54:11169–86. (2) Kresse G, Furthmuller J. Comput Mater Sci 1996;6:15–50.

www.witam2019.univ-batna.dz P41 WITAM2019 THEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONIC AND THERMODYNAMIC OF TI2VAS HEUSLER COMPOUND Dj. Mokhtari a,b , H.Baaziz a,b and Z. Charifi a,b

a Laboratoire de Physique et chimie des Matériaux, Université de M’sila, Algérie bPhysics Department, Faculty of Science, University of M’sila (Algeria).

E-mail: [email protected], Tel: 0550388635

Keywords: DFT, GGA, Heusler, mBJ, spintronic.

Abstract: An ab initio study was performed using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT), with both approximations: generalised gradient approximation GGA for the structural proprieties calculation and for the electronic and thermodynamic properties we have used both approximations GGA and mBJ (modified Becke -Johnson) to improve the results of the compound Heusler Ti2VAswhich have an technological interest in the spintronic field. The calculation has showed that Ti2VAscompound have a half metal ferromagnetic characterisation with a band gap in one direction of spin. The results in this work are predictive values because of the absence of available data.

www.witam2019.univ-batna.dz P42 WITAM2019 STRUCTURAL AND ELECTRONIC PROPERTIES OF NI- AND CU-DOPED ZN12O12 NANOMATERIALS: A DFT STUDY Mouhssin Boulbazine1, Abdel-Ghani Boudjahem1

1 Applied Chemistry Laboratory, University 8 May 1945 Guelma, BP 401, 24000 Guelma, Algeria.

E-mail: [email protected]

Key words: nanomaterials, electronic properties, HOMO-LUMO energy gap.

Abstract:

Density functional theory (DFT) calculation have been performed to investigate the influence of doping Ni and Cu atoms on the geometric, stability and electronic properties of 1,2 Zn12O12nanomaterials . It has been found that replacing a Zn atom by either Ni or Cu atom energetically favorable while substituting on O atom with both of them is unfavorable. It has been also found that the replacing Ni atom much more increases its conductance than that by Cu atom. Density of state analyses indicate that doped metal can modify significantly electronic properties of

Zn12O12nanomaterials by decreasing HOMO-LUMO band gap and increasing metallic character. We found that HOMO-LUMO energy gap of the Zn12O12 nanoclusters is reduced from 3.87 to 3.76 and

2.81 for Cu-doped Zn12O12 and Ni-Zn12O12 nanocages respectively.

(1) O. V.de Oliveira, J. M. Pires, A. C. Neto, J. D. dos Santos, Chemical Physics Letters, 634, 2015, 25-28. (2) N. L. Hadipour, A. Ahmadi, H. Soleymanabadi, 119, 2015, 6398-6404.

www.witam2019.univ-batna.dz P43 WITAM2019 PHONON STABILITY, THERMODYNAMIC, AND MAGNETIC PROPERTIES OF Ni BASED FULL-HEUSLER ALLOYS N. E. BENHIZIA, Y. Zaoui, L. Beldi, and B. Bouhafs Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel- Abbès, Sidi Bel-Abbès, 22000, Algeria.

E-mail: [email protected]

Key words: Density functional theory; Phonon; Thermodynamic;Full-Heusler alloys; Half- metallicity.

Abstract:

Since their discovery in 1903 [1], Heusler compounds attract continuously growing interest because of their diverse properties for spintronic. The full Heusler alloy Mn2VAl was the first one proposed to be an HMF and has been studied in detail both experimentally and theoretically [2]. Ni based Heusler alloys have attracted research attentions because they are have shape memory effect by applying external magnetic field and temperature [3,4]. The 3d transition elements can constitute full

Heusler compounds Ni2XAl with Ni and Al. Among these alloys, Ni2FeAl and Ni2CoAl have attracted much attention to guide the design and preparation of novel shape memory alloys.

In this work, the half metallic character of Ni based full-Heusler alloys Ni2YAl (Y= Fe, Co) is established along with their structural, vibrational and thermodynamic properties using first-principles ‐ calculations based on density functional theory. The optimization of energy suggests that Ni2FeAl and

Ni2CoAl alloys are stable in the Cu2MnAl type phase, with a ferromagnetic character. Considering the phonon dynamics of the Ni2FeAl and Ni2‐CoAl alloys in the Cu2MnAl, Hg2CuTi type and tetragonal I4/mmm phases, we observed that these alloys are dynamically stable in the tetragonal I4/mmm phase. ‐ The spin-polarized density of states through generalized gradient approximation indicates the half- metallic character of these alloys. Further, we have calculated thermodynamic properties and have established their dependence on temperature. The half metallic nature strongly supports the possible application of these alloys for spin devices. ‐

(1) Z. Wen, H. Hou, J. Tian, Y. Zhao, H. Li, P. Han, Intermetallics 92, 2018, 15–19 (2) A.T. Zayak, W.A. Adeagbo, P. Entel, K.M. Rabe, Appl. Phys. Lett. 88, 2006, 111903. (3) R. De Groot, F. Mueller, P. Van Engen and K. Buschow, Phys. Rev. Lett.50, 1983, 2024. (4) S. Ishida, S. Asano and J. Ishida, J. Phys. Soc. Jap.53, 1984, 2718.

www.witam2019.univ-batna.dz P44 WITAM2019 SYNTHESIS, CHARACTERIZATION OF NANO-SIZED ACTIVATED ALUMINA SYNTHESIZED FROM KAOLINITE N. Hezil 1,*, M. Fellah 3,2, F. Allouche1, A. Montagne4, A. Iost4, A. Obrosov5 and S. Wiess5 1 Mater Sciences Department, ABBES Laghrour -University P.O 1252, 40004Khenchela, Algeria. 2Mechanical Engineering Department, ABBES Laghrour University, P.O 1252, 40004 Khenchela Algeria. 3Tribology and Materials, Laboratory of Foundry, BADJI Mokhtar University BO, 12 CP 23000.Annaba, Algeria, 4Laboratory of Mechanics Surfaces and Materials Processing, ARTS ET METIERS ParisTech, 8, Boulevard Louis XIV, 59046 Lille Cedex, France 5Department of Physical Metallurgy and Materials Technology, Brandenburg Technical University, 03046 Cottbus, Germany.

E-mail:[email protected]

Key words: Nano-sized alumina, Kaolinite, characterization, thermo-activation.

Abstract:

Kaolin contains 20 - 26 percent by weight of alumina. Therefore, it can be suitable material for production of γ-alumina because of its abundance and having considerable content of alumina in kaolin structure1-3. In this study Synthesis and characterization of nano-sized activated alumina from kaolin using innovative method are presented. The Brunauer–Emmett–Teller (BET) specific surface area, pore diameter and pore volume of the synthesized activated alumina were 122.30 m2 g-1, 3.5 nm and 0.28 cm3.g-1respectively. Chemical, mineralogical, morphological and thermal analyses of the synthesized activated alumina were carried out using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and thermogravimetric analysis (TGA). The synthesized activated alumina possessed 89wt.%

Al2O3. Its XRD pattern possessed characteristic peaks gamma phase of alumina. The synthesized activated alumina possessed nano-size morphology; with crystal size value of 10 nm. The differential thermogravimetric (DTG) analysis showed The analysis showed that only a mass loss of 21% by weight was observed for heating from 10 to 900 ° C.

(1) M. Jacquemin, D. Hauwaert, D. P. Debecker, E. M. Gaigneaux. Influence of the acidity of oxidized Pd/silica–alumina catalysts on their performances in the Suzuki coupling. J. Mol Catal A: Chem., 416, 2016, 47–55. (2) N. Hezil, M. Fellah, R. DJellabi, M. Z. Touhami, A. Montagne, F. Bouaksa, A. Iost, A. Mejias, A. Obrosove. Assessment of the Hydrophilic-Hydrophobic Balance of Alumina Oxidized at Different

Temperatures via H2O and C4H10 Vapor Adsorption. Defect and Diffusion Forum.,397, 2019, 161- 168. (3)G. Paglia, C. E. Buckley, A. L. Rohl, R. D. Hart, K. Winter and A. J. Studer, Boehmite Derived γ- Alumina System. 1. Structural Evolution with Temperature, with the Identification and Structural Determination of a New Transition Phase, γ’-Alumina.Chemistry of Materials, 16(2),2004, p 220.

www.witam2019.univ-batna.dz P45 WITAM2019 A NOVEL THEORETICAL DESIGN OF THE ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF- METALLIC MATERIALS FOR SPINTRONIC APPLICATIONS Nesrine.Hamidane 1, *, Hakim. Baaziz 2, Kamel. Baddari3and Zoulikha.Charifi 4 1 Laboratory of Computer Science, Mathematics and Physics for Agriculture and Forestry, Faculty of Science and Applied Sciences, University of Bouira, Algeria. 2,3,4Laboratory of Physics and Chemistry of Materials, Physics Department, Faculty of Science, University of M'sila, Algeria.

E-mail:[email protected]

Key words: Cr1-xCrxSe, DFT calculations, FP-LAPW, diluted magnetic semiconductors, spintronics, ferromagnetism, magnetic properties.

Abstract:

The structural, electronic and magnetic properties of Cr doped CaSe with concentration (0.0, 0.25, 0.50 and 0.75) have been made using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method1 within the framework of the density functional theory 2 (DFT) .The state stability of Ca1-xCrxSe for each concentration of x has been investigated by calculating the variation in total energy versus volume for the ferromagnetic (FM), antiferromagnetic (AFM) and nonmagnetic (NM) phases. The ferromagnetic structure proved stable in comparison to the other magnetic structures for all three compounds. Features such as the equilibrium lattice parameter and bulk modulus are measured too. A reasonable agreement is found in comparing our binary results with other available theoretical and experimental values .We have noticed a decrease in the values of the equilibrium lattice constants accompanied by an increase of compressibility for Ca1-xCrxSe compounds and concentration (x) of the Cr atom. The exploration of the energy band gaps, however, revealed that these compounds have direct gaps at (Γ-Γ) direction of the spin down case. The total magnetic moments value and the significant HM gap confirm the right half-metallic nature of the compounds used. With respect to the results achieved from the magnetic moments for all systems, it is clear that the Cr impurity component contributed enormously in comparison to the non-magnetic Ca and Se elements. The integer value of the total magnetic moments of studied compounds have been evaluated to equal to 4µB per Cr atom. Therefore, the Cr1-xCrxSe seems to be a new potential candidate for future spintronics applications3,4.

www.witam2019.univ-batna.dz P46 WITAM2019 THE ELECTRONIC HALF- METALLIC AND MAGNETIC

PROPERTIES OF CA1-XCRXS DILUTED MAGNETIC INSULATOR AND SEMICONDUCTOR: ALLOYS INSIGHTS FROM THE FIRST PRINCIPLE CALCULATIONS O. Hamidane1*, A. Meddour1, Ch.Bourouis1 1-Laboratoire de Physique des Matériaux, Université 8 Mai 1945Guelma BP401, 24000, Algeria. E-mail addresses [email protected]

Keywords:CaS, HM Ferromagnetism, Density Functional Theory (DFT), Spintronics, Diluted Magnetic Insulators (DMI). Abstract: The overall aim of this study is to investigate theoretically the structural, electronic and magnetic properties of calcium sulfide (CaS) doped with chromium (Cr) impurity, in order to conduct a new search Dilute Magnetic Semiconductors (DMS) suitable for different applications in electronics and spintronics. For measuring, the physical property of this compound is implemented using the first principles approach employed in WIEN2K2 code. The structural characteristics are optimized using the Generalized Gradient Approximation established by Perdew-Burk-Ernzerhof (PBE-GGA)3. We calculate and minimize the total energy of the three ternary compounds (Ca0.75Cr0.25S, Ca0.50Cr0.50S and Ca0.25Cr0.75S) in the paramagnetic (PM), ferromagnetic (FM) and antiferromagnetic (AFM) phase. We find all compounds stable in (FM) structure. Whereas, the modified Becke and Johonson local density approximation (mBJ-LDA)4 functional has been employed to evaluate the electronic and magnetic properties. Based on our findings, indicate that this system revealed a half metallic ferromagnetic behavior with helf metallic gap (HM) and 100 % spin polarized at the fermi level for all chromium (Cr) concentrations. This advantageous set of properties is due to the half-metallic behavior, where the majority-spin and minority spin exhibit metallic and semiconducting behaviors respectively. The Chromium atom is the most important source of the total magnetic moment in these compounds (4 µβ) by comparison with magnetic moments produced by Ca and S atoms, which have minor contribution. Finally, ourprediction results require an experimental confirmation in the future.

Fig. 1.Total energy as a function of volume for the (RS)Fig. 2.Calculated the total densities of state (TDOS) of Ca1-x CrxS

Ca1-x CrxS in both AFM and FM states.

(1) O.Hamidane, A.Meddour, Ch.Bourouis, J Supercond Nov Magn 32(7), 2019, 2155-2164 . (2) P.Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz: WIEN2K. An Augmented Plane Wave Plus Local Orbitals Pragram for Calculating Crystal Properties, Universitat, Austria 2014. (3) J.P.Perdew, S.Burke, M.Ernzerhof, Phys.Rev.Lett.77, 1996, 3865. (4) F.Tran, P. Blaha: Phys.Rev.Lett.102, 2009,226401.

www.witam2019.univ-batna.dz P47 WITAM2019 OPTIMISATION OF MOLYBDENUM ELECTRODEPOSITION CONDITIONS BY A THERMODYNAMIC ANALYSIS K.Oulmi1, R.Zerdoumi2 M.Naoun3 D.Mellahi1, N.Bouzeghaya3 H.Harkat4 and M.Hamdani5 1 Faculty of science Department of chemistry, University of Batna1, Algeria. 2Faculty of Engineering Sciences, Department of Processes Engineering, University of Setif- Algeria. 3Faculty of Technology, Corrosion Laboratory, Mechanical Department,University of Batna2, Algeria. 4Département de Pharmacie-Faculté de Médecine University of Batna2, P.T. P.C.M.B Laboratory.Algeria. 5University of Lisbon and Science Faculty, Agadir,Morocco.

Key words: Electrodeposition; co-deposition; thermodynamic; ligand.

Abstract:

Compared to monometallic films, alloy metal coatings present a wider range of properties that can be applied to improve the properties of a substrate/coating system. Iron–molybdenum coatings exhibit a high corrosion resistance in corrosive media and improved physico-mechanical properties comparedtothe base metals.Simultaneous deposition is generally obtained by using complexing agents to decrease the activity of the nobler cation in solution.For the electrochemical deposition and co- deposition of Molybdenum, the most commonly used ligands are sodium citrate and ammonium acetate salts.

Figure 1: Diagram of distribution of molybdenum species in 2.5M Na2MoO4solutions calculated and plotted using the Hydra-Medusa program. Cobalt, nickel, zinc, manganese and iron were co-deposited with molybdenum from solutionsof their corresponding metal salts.The pH range and the concentration of the metallic salts were be optimised by calculations using the HYDRA-MEDUSA programme (Fig. 1). The application of these models led to an optimum pH range of 6-8 and aconcentration of molybdenum salts of 0.1M. (1) M. V. Ved, et all, Russ. J. Appl. Chem, 87, 2014, 276−282 (2) H. Kazimierczak,.P. Ozga, R.P. Socha, Electrochim. Acta, 104, 2013, 378– 390. (3) H. Kazimierczak, A. Hara, A. Bigos, P. Ozga ,Electrochim. Acta, 202, 2016, 110–121.

www.witam2019.univ-batna.dz P48 WITAM2019 CORRELATION BETWEEN THE STRUCTURAL AND

OPTICAL PROPERTIES OF KCL:DY2O3 SINGLE CRYSTAL S. ADDALA1,*L. BOUHDJER1,O. HALIMI2, M.SEBAIS2,B. BOUDINE 1 Department of physics university of Bouira, Algeria 2 Laboratory of crystallography university of Constantine, Algeria

E-mail: samiaaddala@gmailcom

Key words: Oxyde rare earth, transparence host, XRD, Raman, visible range.

Abstract:

The aim of this work is the incorporation of nanocristalytes of Dy2O3 in the matrix host matrix KCl. In this case, we have used Czochralski (CZ) technic to elaborate a KCl: Chou (1 weight %) single crystal, the obtained crystal was cleaved parallel to the plan (100). The characterization by X ray diffraction proved the presence of a cubic phase of Dy2O3, furthermore the considerable broad of picks relative to the gets material (Dy2O3) indicate that nano regime size of these crystallytes. As a complement analysis, the Raman spectrometer was used, where the vibration mode Dy-O of cubic phase is present. Furthermore, photoluminescence (PL) of KCl: Dy2O3 single crystal appears an important intensity in the visible range, this property makes this sample as a good candidate to integrate them in the optical devices which work in the visible range.

www.witam2019.univ-batna.dz P49 WITAM2019 INFLUENCE DE L’ANISOTROPIE SUR LES PARAMÈTRES ÉLASTIQUES DU COMPOSÉ 3C-SiC S.Guernoub1,*, I. Hadjoub1, 2, A. Khoualdia1,A. Ouchtati1,& A. Doghmane1 1Laboratoire des Semi-Conducteurs, Département de Physique, Faculté des Sciences, Université Badji-Mokhtar, BP 12, Annaba, DZ-23000, Algérie 2Ecole Superieure De Technologie Industrielle ESTI-Annaba, DZ-23000 Algérie

E-mail : [email protected]

Mots clés :3C-SiC, anisotropie, paramètres élastiques, angles critiques, périodes spatiales.

Résumé: Aujourd’hui les semi-conducteurs à large gap sont des candidats idéaux pour réaliser un nouveau saut technologique. Leurs propriétés physiques en font des matériaux sans concurrents pour un grand nombre d’applications de forte puissance à haute fréquence et à haute température. Ils permettent d’étendre l’utilisation des dispositifs électroniques dans le domaine des hautes températures et des fortes puissances du fait du fort champ électrique de claquage. Le carbure de silicium, SiC, est un cristal semi-conducteur à grand gap dont les propriétés physiques et électriques sont très intéressantes pour de nombreuses applications. C’est dans ce contexte que nous avons étudié l’effet de l’anisotropie du composé 3C-SiC pour les directions cristallographiques [100], [110], [111]. Nous avons appliqué une technique d’évaluation non destructive pour déterminer les paramètres élastiques de ce matériau en utilisant les données des vitesses longitudinale, transversale et de sa densité: VL[100] = 3 11093 m/s, VT[100] = 8574m/s,[100] = 3210Kg/m , VL[110] = 12474 m/s, VT[110] = 6400 m/s,[110] = 3 3206Kg/m3, VL[111] = 12902 m/s, VT[111] = 7198 m/s et [111] = 3171Kg/m ). Nous avons déterminé les angles critiques du mode longitudinal ( L[100] = 7.8°, L[110] = 6.9°, L[111] = 6.7°) et celui de

Rayleigh (R[100] = 7.8°, R[110] = 6.9°, R[111] = 6.7°) ainsi que les périodes spatiales des signatures acoustiques (z[100] = 237.1 m, z[110] = 167.5 m, z[111] = 207 m). Ainsi, il est clair que l’anisotropie du cristal a conduit à une nette différence dans ses propriétés.

www.witam2019.univ-batna.dz P50 WITAM2019 PREDICTION OF THERMODYNAMIC STABILITY AND REACTIVITY OF EDDS AND EDTA COMPLEXES: DFT STUDY Salima Lakehal1,*, Nawel Redjem1,2 and Aicha lakehal3

1Departement de sciences de la matière, faculté des sciences exactes et SNV, université d’Oum el bouaghi, Algérie 2Laboratoire de chimie appliquée et technologie des matériaux, , université d’Oum el bouaghi, Algérie 3 Départementdes sciences et technologies, faculté de technologie, université Batna2, Algérie

E-mail:[email protected]

Key words: EDDS, EDTA, DFT,COSMO-RS.

Abstract:

Aminopolycarboxylates (APCs) are multidentate ligands capable of coordinating with a wide range of metal cations. These ligands have found diverse applications in a wide variety of fields such as the removal of heavy metals from soil and water. Chelation technology, a trend of modern research, has shown its potential to develop a sustainable metal mining technology from various contaminated sites using a APCs new generation, which incites us to carry out a theoretical study on these ligands in order to find alternative ligands with a chelation capacity as effective as the EDTA. In this contribution, we will studing in a theoretical way the reactivity of some APCs ligands such as EDDS, and EDTA and trying to predict their acid equilibrium constants, and thermodynamic stability of their complexes. DFT calculations were carried out using the Amsterdam density functional (ADF) program developed by Baerends et al1. The thermodynamic properties are calculated with COSMO-RS implemented in ADF2017.

(1)E. J. Baerends, D. E. Ellis, P. Ros, Chem. Phys. 2, 1973, 41.

www.witam2019.univ-batna.dz P51 WITAM2019 A COMPUTATIONAL STUDY ON STRUCTURAL, ELECTRONIC AND NONLINEAR OPTICAL PROPERTIES OF SOME INORGANIC COMPOUNDS Djamila Samsar1, 2 ,Douniazed Hannachi2, 3, Lakhemici Kaboub 3 1Institut D'Hygiène et Sécurité Industrielle, Université de Batna 2. 2 Laboratoire de Chimie des Matériaux et des Vivants: Activité, Réactivité, Université de Batna1, Algerie. 3 Département de Chimie, Faculté des Sciences, Université de Sétif-1, El Bez, Setif, Algerie.

E-mail: [email protected]

Key words: Bi-TTF, DFT, TD-DFT, NLO.

Abstract: The importance of nonlinear optical (NLO) properties for science and technology has highly increased during the last years1-2. The principal objective of this work was to study the molecular structure, linear and non linear optical properties of a series of singly bridged bis-TTF containing a bipyridine group as a linker3, employing the Density Functional Theory DFT, DFT-D3, and DFT- D3(BJ) methods, which include different functionals in combination with the 6-311G(d,p) basis set, in search of the most accurate results. Our results indicate that DFT-D3, DFT-D3(BJ) were not able to reproduce the molecular structure of compounds compared with experimental reference data. It is remarkable that PBEPBE afford the best quality to simulate structure. Dipole moments, polarizabilities and first hyperpolarizabilities at the optimized geometries were calculated at the same level of theory using Gaussian 09 software package.

(1) H. Zeng, Z. Sun, Y. Segawa, F. Lin, S. Mao, Z. Xu, J. Appl. Phys. 89, 2001, 6539–6541. (2) B.L. Yu, H.P. Xia, C.S. Zhu, F.X. Gan, Appl. Phys. Lett. 81, 2002, , 2701–2703. (3) Kaboub, L. PhD thesis, University of Montpelier, France(2009).

www.witam2019.univ-batna.dz P52 WITAM2019 THEORETICAL INVESTIGATION OF STRUCTURAL, ELECTRONIC AND ELASTIC PROPERTIES OF

Zn1-XTMXSe (TM = Mn, AND Fe) F.Soltani1, H. Baaziz2, Z.Charifi2 and M.Guezlane 1 1Physics Department, Faculty of Science, University of Batna, Algeria 2 physics and chemistry of materials laboratory, University of M’sila, Algeria. E-mail: [email protected]

Keywords: Semiconducting -Density functional theory - DMS - The structural properties

Abstract:

The structural, electronic, and elastic properties of Zn1−xTMxSe (TM = Mn, and Fe) ternary alloys are investigated at x = 0, 0.25 and 1 in the zincblende (B3) phase. The calculations are performed using all-electron full-potential linearised augmented plane-wave (FP-LAPW) methodas implementedin the Wien2kpackage[1] within the framework of the density functional theory (DFT) [2] and the generalized gradient approximation (GGA) [3]. The electronic properties were performed using the modified Becke–Johnson potential combined with the GGA correlation (mBJ-GGA) [4] .The electronic structures are found to exhibit a semiconducting behaviour for Zn1−xMnxSe , ZnSe and a half-metallic behavior for Zn1−xFexSe alloys at x = 0.25, while FeSe with x = 1.00 is found to exhibit a metallic behaviour . In addition, we discuss the mechanical behaviour of binary and ternary compounds and all compounds studied here are mechanically stable.

(1) Blaha P,SchwarzK,MadsenGKH,KvasnickaDandLuitzJ 2001 WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties,Karlheinz Schwarz (Wien, Austria:Techn.Universitat) ISBN3- 9501031-1-1-2. (2) P. Hohenberg and W. Kohn, Phys. Rev. 1964, B 136, 864. (3) J P Perdew, S Burke and M Ernzerhof, Phys. Rev. Lett. 1996,77, 3865. (4) F Tran and P Blaha, Phys. Rev. Lett.2009,102, 226401.

www.witam2019.univ-batna.dz P53 WITAM2019 MORPHOLOGICAL AND THERMAL PROPERTIES OF POLYSTYRENE/ POLY (VINYLCHLORIDE) BLENDS N. Tourta 1,* A. Meghezzi1, F.Z.Agti2,M. Baazouzi2

1 Laboratory of Applied Chemistry, Universtry of Biskra, B.P.145, 07000 Biskra, Algeria 2 Laboratory of physiscs of photonics and multifonctional nanomaterials Universtry of Biskra, B.P.145, RP, 07000, Biskra, Algeria

E-mail:[email protected]

Key words: PS/P VC blends,TGA,immiscible, polymer blends, morphology.

Abstract: The present study investigated the morphological and thermal properties ofpolystyrene and polyvinyl chlorides blends (PS/PVC).The PS and PVC mixed by the solution casting by using cyclohexanonethe ratios presented are100/0,80/20,50/50,20/80 and 0/100 according to the weight of PS/PVC. Polystyrene (PS) and polyvinyl chloride (PVC) are the most widely used plastics.1 Thermoplastic is widely used throughout the world in many different sectors due to its strong mechanical strength, durabilitty, excellent process capability and durability.2 Blend systems have key features are simple and simple setup to charge physical properties by compositional change.3The PS/PVC blend shows two independent glass transitions, where cleraly we find that each composition have a Tg value of a pure Polymer PVC and PS. Judging from this result, we can say that the polymer pair of PS and PVC are immiscible. The polymer blending improved the thermal stability of the blend at high temperatures as indicated by the high values of the Initial decomposition temperature (Td) of the determined by a thermogravimetry (TG) curves.

(1) S. Ray, N.R. Singha, S.K. Ray, Chemical Engineering Journal., 149,2009, 153-161. (2) M. Hezma, I.S. Elashmawil, A. Rajeh, Mustafa Kamal.Der Pharma Chemica., 85, 2016,229-235. (3) Acosta J.E Morales,Solid State Ionics.,85, 1996, 85-90.

www.witam2019.univ-batna.dz P54 WITAM2019 SYNTHESIS AND CHARACTERIZATION OF SILICA– COATED IRON OXIDE MATERIAL AS PHOTOCATALYST W. Rezig 1, M. Hadjel 2 1,2 Laboratoire des Sciences, Technologie et Génie des Procédés LSTGP ; Department of Chemical Engineering ; Faculty of Chemistry ; University of Sciences and the Technology of Oran Mohamed Boudiaf USTO-MB ; BP 1505 El M’naoueur Bir EL Djir 31000 ; Algeria .

E-mail: [email protected]

Key words: About four key words, separated by commas. Abstract:

Titanium prepared ferric diatomite modified composite as catalyst and characterized in this study.The titanium prepared ferric diatomite modified called “ TDF ” was made a surface modification treatments including Fe(NO3)3.9H2O then TiO2 degussa P25 deposition on raw diatomite ( see figure

1) [1-7] .In the Fe(NO3)3.9H2O treatment, surface silica of diatomite and TiO2 degussa P25 were partially dissolved in the Fe(NO3)3.9H2O by means of x-ray fluorescence ( XRF ), scanning electron microscopy ( SEM ) ( see figure 2 ), thermogravimetric analysis ( TGA ) , differential scanning calorimetry ( DSC ) ( see figure 3), and UV-visible diffuse reflectance spectroscopy ( DRS ) ( see figure 4 ).The surface area of TDF is 855 m2g-1.The surface modification also increased the point of zero charge ( pHPZC ) values to 6 for titanium prepared ferric diatomite modified “ TDF ” was Eg= 1.1 eV by UV-visible DRS technique.

Figure1. Titanium prepared ferric diatomite modified “TDF” in oven.

Figure2. Scanning electron micrograph of titanium prepared ferric diatomite modified “ TDF ” ( magnification 2000 X ). (1) U. Schwertmann, R.M. Cornell, ( 1991), Iron Oxides in the Laboratory. VCH, Weinheim,Germany,1991, 137. (2) I.A. Barbosa , P.C. de Sousa Filho , D.L. da Silva, F.B. Zanardi, , L.D. Zanatta , A.J.A.de Oliveira , O.A. Serra , Y. Iamamoto, J. Colloid Interface Sci. 469,2016,296-309.

www.witam2019.univ-batna.dz P55 WITAM2019 THEORETICAL CHARACTERIZATION OF THE p- SUBSTITUTED BENZALDEHYDE THIOSEMICARBAZONES: TDDFT STUDY W. BOUSSEBBAT1, *,N. OUDDAI1 1 Laboratoire de chimie des matériaux et des vivants: Activité, Réactivité, Université Hadj Lakhdar- Batna1, Algeria

E-mail: [email protected]

Key words: DFT,TDDFT, AIM, thiosemicarbazones.

Abstract:

Thiosemicarbazones as well as their transition metal complexes have attracted considerable attention due to their promising properties1, 2.

The theoretical study was performed using the density functional theory at PW91/TZP level. The optical properties of the complexes [Cu(Et2 satsc)]2,[Cu(satsc)]2 bipy], [Ni(Et2 satsc)]2 and [Ni(satsc)]2 bipy]2+ ( satsc: salisaldehyde thiosemicarbazone)3,4 have been theoretically investigated by means of density functional theory (DFT) and time dependent DFT (TDDFT) calculations at the molecular level.

The absorption spectra of the studied complexes dominated in the UV-visible regions. The band can be assigned to π-π*, ICT (intramolecular charge transfer). The AIM analysis, by means of the electronic density values, confirms the absence of the M-M interaction in the cationic complex [Ni 2+ (satsc)]2 bipy] .

(1) D. Kovala-Demertzi, P.N. Yadav, M.A. Demertzis, J.P. Jasisk, F.J. Andreadaki,I.D. Kostas, Tetrahedron Lett., 45,2004, 2923-2926. (2) L.C. Dias, G.M. de Lima, C.B. Pinheiro, M.A.C. Nascimento, R.S. Bitzer, J. Mol. Str., 1131,2017, 79-86. (3) S.V.Kolotilov, O. Cador, S. Golhen, O. Shvets, V.G. Ilyin, V.V. Pavilshchuk, L. Ouahab, Inorg. Chim.Acta.,360,2007, 1883-1889. (4) N.C. Saha, R. Pradhan, M. Das, N. Khatun, D. Mirta, A. Samantha, A.M.Z. Salwin, A.D. Jana, J. Klanke, E. Rentschler. J. Coord. Chem., 2014, 67, 286-299.

www.witam2019.univ-batna.dz P56 WITAM2019 ELECTRONIC AND MAGNETIC STRUCTURE, ELASTIC AND

THERMAL PROPERTIES OF MN2-BASED FULL HEUSLER ALLOYS H. Baaziz*, 12S. Sâad essaoud1, 2, and Z. Charifi*, 1, 2 1Department of Physics, Faculty of Science, University of M'sila, 28000 M'sila, Algeria. 2 Laboratory of physics and chemistry of materials, University of M’sila (Algeria).

E-mail:[email protected]

Keywords: Heusler alloys, half-metallic, electronic structure, ferrimagnetism, MBJ, Elastic Constants, mechanical stability, anisotropic character.

Abstract: The magnetism, electronic structure, elastic and thermal properties of Mn2YAl (with Y= Cr,V) have been investigated. The full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) has been employed in the calculations. Both generalized gradient approximation (GGA) and local density approximation (LSDA) are used to treat the exchange-correlation potential. The optimized lattice parameters, bulk modulus, and cohesive energy have been obtained. These alloys have the ferrimagnetic state as the most stable magnetic configuration, since the calculations showed a strong Mn-V antiferromagnetic coupling leading to the ferromagnetism of the Mnsublattices. A small and itinerant magnetic moment of Mn attheA site is found, which is antiparallel to the moment of Y at the B position in Mn2YAl (with Y= Cr,V) compounds. The calculated total spin moments are integral values and increase from −2µB/f.u. for

Mn2VAl to -1 µB/f.u. for Mn2CrAl with increasing the number of valence electrons. Band-structure, total and partial density of states could be calculated via applying the modified Becke Johnson approximation (mBJ). Based on these results, Mn2YAl (with Y= Cr, V) are half-metallic ferrimagnets with the energy gap lies in the majority spin direction and a high spin polarization (100%). The main difference between these two compounds is that the band gap is increased by 48% (0.210 eV for

Mn2CrAl and 0.401 eV Mn2VAl). Elastic anisotropies, brittleness, and thermodynamic properties are determined for the Mn2YAl (with Y= Cr, V). The slight difference in the spatial distributions of

Young’s moduli of Mn2YAl (with Y= Cr, V) reflects the small differences for the elastic anisotropies of the alloys under consideration. The mechanical stability of Mn2YAl (with Y= Cr,V) alloys are studied based on the elastic constants. The thermal properties were studied and investigated using the quasi-harmonic model, in addition, the temperature effect on heat capacities at constant pressure and volume, entropy and thermal expansion are analyzed and discussed.

www.witam2019.univ-batna.dz P57 WITAM2019 AB INITIO STUDY OF THE HALF-METALLICITY AND

THERMODYNAMIC PROPERTIES OF Fe2CrZ (Z=Si, Ge) FULL-HEUSLER ALLOYS Y. Zaoui, L. Beldi, and B. Bouhafs Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel- Abbès, Sidi Bel-Abbès, 22000, Algeria.

E-mail: [email protected]

Key words: Density functional theory; Phonon; Thermodynamic;Full-Heusler alloys; Half- metallicity.

Abstract:

Fe-based Heusler alloys have attracted research attentions because they are suitable materials in the areas of spin electronics [1,2]. The research on half-metallic ferromagnetic (HMF) materials based on Heusler compounds has been growing since its prediction for NiMnSb in 1983 by de Groot et al.

[3]. The full Heusler alloy Mn2VAl was the first one proposed to be an HMF and has been studied in detail both experimentally and theoretically [4].

In this work, the half metallic character of full-Heusler alloys Fe2CrZ (Z= Si, Ge) is established along with their structural, vibrational and thermodynamic properties using first-principles calculations ‐ based on density functional theory. The optimization of energy suggests that Fe2CrSi and Fe2CrGe alloys are stable in the Cu2MnAl and Hg2CuTi type phases, respectively, with a ferromagnetic character. Considering the phonon dynamics of the Fe CrSi and Fe CrGe alloys in the Cu MnAl and ‐ 2 2 2

Hg2CuTi type phases, we observed that these alloys are dynamically stable in all these phases. The spin-polarized density of states through generalized gradient approximation indicates the half-metallic ‐ character of these alloys. Further, we have calculated thermodynamic properties and have established their dependence on temperature. The half metallic nature strongly supports the possible application of these alloys for spin devices. ‐

(1) R. Jain, N. Lakshmi, V. K. Jain, and A. R. Chandra, in AIP Conference Proceedings, 2018, p. 090011. (2) M. Gilleßen and R. Dronskowski, J. comput. Chem..31, 2010, 612. (3) R. De Groot, F. Mueller, P. Van Engen and K. Buschow, Phys. Rev. Lett.50, 1983, 2024. (4) S. Ishida, S. Asano and J. Ishida, J. Phys. Soc. Jap.53, 1984, 2718.

www.witam2019.univ-batna.dz P58 WITAM2019 AB-INITIO INVESTIGATION OF THE (GA-YB) BINARY SYSTEM Yakout Mansouri*, Aissa Belgacem Bouzida and Yassine Djaballah Laboratory of Physical and Chemical Study of Materials (LEPCM), Physics Department, Faculty of Science, University of Banta1, 05000,Algeria.

[email protected] [email protected] [email protected]

Key words: Ga-Yb compounds, crystal structure, first principles, VASP.

Abstract: Ga–Yb intermetallics were studied by first-principales calculations within density functional theory (DFT) with the projector augmented-wave technique (PAW) and the generalized gradient approximations (GGA) as implemented in the VASP code. Six intermetallics: GaYb, GaYb2, Ga2Yb,

Ga4Yb, Ga6Yb and Ga8Yb3 were investigated in their observed experimental structures. The lattice constants, enthalpies of formation of the Ga-Yb intermetallics have been calculated. The calculated lattice constants and enthalpies of formation are in good agreement with experimental and other theoreticl results.

www.witam2019.univ-batna.dz P59 WITAM2019 FIRST PRINCIPLES STUDY OF THE ELASTIC AND VIBRATIONAL PROPERTIES ALKALI CHALCOGENIDE COMPOUNDS Yassine Chaouche, Dris khelil and Benkhedir Mohammed Loutfi 1 Larbi TebessiUniversity, Tebessa, Laboratoire de Physique Appliquée et Théorique, Route de Constantine 12002 Tebessa, Algeria.

E-mail : [email protected]; [email protected]

Key words: elastic and vibrational properties, the alkali chalcogenide compound, pseudopotential, Na2S compound.

Abstract: We have investigate on first principles study of the elastic and lattice dynamical properties of the alkali chalcogenide compound Na2S using the pseudopotential method. The exchange correlation potential was treated by the local density approximation and linear response theory1. The structural parameters such as lattice constant, bulk modulus and its derivate for Na2S are obtained and they are generally in good agreement with available experimental data as well as with other theoretical results.

The largest deviation of lattice constant is of about 0.2% for Na2S while the bulk modulus is larger than the measured one2. The phonon dispersion curves and phonon density of states are calculated by using density functional perturbation theory of the alkali chalcogenide compound. The width of the acoustic frequency range decreases with increasing chalcogenide atomic number3. The phonon densities of states show that Na+ ions are involved in the lower frequency modes in.

(1) A. Lichanot, E. Aprà, R. Dovesi,” Quantum Mechnical Hartree-Fock Study of the Elastic Properties of Li2S and Na2S”,Phys. Status Solidi (b) 177, 157 (1993) (2) H. Khachai, R. Khenata, A. Bouhemadou, A.H. Reshak, A. Haddou, B. Soudini, “First principles study of the elastic properties in X2S (X= Li, Na, K and Rb) compounds under pressure effect”,Solid State. Commun.147, 178 (2008). (3) W.A. Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond, Dover (1989).

www.witam2019.univ-batna.dz P60 WITAM2019 NUMERICAL DEVELOPMENT OF THE CLUSTER VARIATION METHOD: APPLICATION TO THE FIRST- ORDER TRANSITION Y. Tamerabet, F. Adjadj (a) (a) LaboratoiredesEtudes Physico-chimiques desMatériaux (LEPCM) Départementde physique ,UniversitéBatna 105000Batna, Algérie.

E-mail : [email protected]

Key Words: Phase diagrams, Cluster Variation Method, Genetic algorithms.

Abstract: Nowadays, the increasing necessity for knowlege of the properties of alloys allowed the development of modeling by looking for more innovative methods. The Cluster Variation Method is a promising approach to deal with the entropy in various plane networks. The basic idea consists of expressing the entropy of configuration according to probabilities of small clusters of atoms. It should be mentioned that the majority of numerical methods are based on iterative approaches, which can lead to poor performance due to the locality of obtained solutions. Genetic algorithms (GA) is an optimization technique for searching very large spaces inspired by the role of the genetic operator in living organisms. In this work, we propose a GA-based framework to model the CVM approach. The obtained results are better than their counterparts obtained using Newton Raphson method.

(1) J. M. Sanchez and D. De Fontaine, The fcc Ising model in the cluster variation method, Physical Review B, Vol. 17, N° 07, 1978, pp. 2926-2936. (2= J.M. Sanchez, Pair correlations in the cluster variation approximation, Physica A: Statistical Mechanics and its Applications, Vol. 111, N° 1-2, 1982, pp. 200-216. (3) E. N. M. Cirillo, G. Gonnella, M. Troccoli and A. Maritan, Correlation functions by cluster variation method for Ising model with NN, NNN, and plaquette interactions, Journal of Statistical Physics, Vol. 94, N° 1-2, 1999, pp 67-89. (4) A.F. Kohan, P.D. Tepesch, G. Ceder and C. Wolverton, Computation of alloy phase diagrams at low temperatures Computational Materials Science, Vol. 09, N° 3-4, 1998, pp. 389-396. (5) D. Kincaid and W. Cheney, Numerical Analysis Mathematics of Scientifics of Computing, Brooks/Cole Publishing, 1991, USA. (6) K.L. Du and M.N.S. Swamy, Search and Optimization by Metaheuristics Techniques and Algorithms Inspired by Nature, Springer International Publishing Switzerland, 2016. (7) D.A. Coley, An Introduction to Genetic Algorithms for Scientists and Engineers, World Scientific, 1999, Singapore. (8) Y. Tamerabet, F. Adjadj and T. Bentrcia, Evaluation of the genetic algorithm performance for the optimization of the grand potential in the cluster variation method, Calphad, 2018, 61,157-164.

www.witam2019.univ-batna.dz P61 WITAM2019 OPTIMISATION DES PROPRIETES DES FIBRES CRISTALLINES DU YAG DOPEES AUX TERRES RARES ET TIREES PAR LA TECHNIQUE DE MICRO-PULLLING- DOWN Youcef BAHLOUL, Derradji BAHLOUL Laboratoire des études physicochimiques des matériaux LEPCM, département de physique, faculté des sciences de la matière, université Batna1 05000 Algérie. E-mail : [email protected]

Mots clés: Ab-initio, micro-pulling-down, terres rares, YAG.

Résumé : Les fibres cristallines du YAG dopées aux terres rares possèdent beaucoup d'applications dans le domaine des lasers. Notre travail englobe deux grands axes : Le premier axe, c’est l’étude et l’élaboration des fibres cristallines du YAG dopées aux terres rares et tirées par la méthode de Micro-pulling down, nous avons établi un modèle numérique à deux dimensions à volume fini en coordonnées cylindriques avec une configuration axisymétrique, modélisés par des équations différentielles de conservation, de la masse, de la quantité de mouvement, et de l'énergie. Expérimentalement cette technique est basée principalement sur une croissance d’une fibre tirée vers le bas à travers un capillaire micrométrique, cela sera effectuer à partir d’un germe qui donne l’orientation du cristal formé. . Le deuxième axe, c’est l’optimisation du YAG dopé qui sera effectué par la suite par un calcul Ab initio, le choix initial des terres rares c’est l’erbium (Er, Ho), donc c’est la mise en évidence des modèles du YAG dopées de quelques concentrations de l’erbium et l’holmium, en étudiant les propriétés mécaniques telle que : les constantes d’élasticité (Cij) et électroniques telle que la densité électronique et la densité d’état.

www.witam2019.univ-batna.dz P62 WITAM2019 A COMPARATIVE STUDY OF THE STRUCTURAL, OPTICAL AND PHOTOCATALYTIC PROPERTIES OF ZNO AND DOPED ZNO THIN FILMS PREPARED BY SPRAY PYROLYSIS Zahra-Moussa1,*, L-Hadjeris1, L-Herissi2, Loubna-Hafsa1, S-Azizi1

1LMSSEF, Université Larbi Ben M’Hidi, Oum El Bouaghi, Algeria, 04000-Oum El Bouaghi 2Université Larbi Tebessi, Tebessa, Algeria, 12000-Tebessa.

E-mail: [email protected]

Keywords: Spray pyrolysis,Thin film, ZnO, Photocatalysis.

Abstract:

ZnO and doped ZnO thin films have been deposited on glass substrates at temperature of 550 °C by ultrasonic spray pyrolysis technique. Their structural, optical and photocatalytic properties were studied. X-ray diffraction shows that all the films are polycrystalline with hexagonal würtzite type with a (101) preferential orientation. Transmittance spectrums shows that the obtained films are transparent in the visible region.The FTIR spectrums confirm the chemical composition of the thin films. The grains size, the band-gap energy, the Urbach parameter; the films thickness and the refractive index were determined in order to compare the performance of our thin films. The application to photocatalysis is used to show the doping effect in photocatalytic properties

www.witam2019.univ-batna.dz P63 WITAM2019 L’EFFET DE TEMPERATURE DE CALCINATION SUR LES PROPRIETES OPTIQUES ET STRUCTURALES DE ZnO NANOMETRIQUE DESTINE A LA FABRICATION DES VARISTANCES S. Mezrag1,*, S. Boudebane1, S. Lemboub2 and L. Bechiri3

1LMGM laboratoire, université Badji Mokhtar, Annaba. 2ENSMM Ecole nationale supérieure des mines et métallurgie Annaba. 3LESIMS, Département de Physique, Faculté des Sciences, Université Badji Mokhtar- Annaba, B.P. 12, 23200 Sidi Amar, Algeria.

E-mail: [email protected]

Mots clés: nanoparticules, ZnO, semi-conducteurs, synthèse chimique, propriétés optiques.

Résumé : Les matériaux nanométriques semi-conducteurs ont suscité beaucoup plus d'intérêt ces dernières années en raison de leurs propriétés et applications souhaitables dans différents domaines comme catalyseurs [1], capteurs [2], dispositifs photoélectroniques [3], dispositifs hautement fonctionnels [4]. Ces nanomatériaux ont de nouvelles propriétés électroniques, structurelles et thermiques qui présentent un grand intérêt scientifique dans les domaines fondamentaux et appliqués. L'oxyde de zinc (ZnO) est un semi-conducteur à large bande passante avec un écart d'énergie de 3,37 Ev à température ambiante. Il a été considérablement utilisé pour ses propriétés catalytiques, électriques, optoélectroniques et photochimiques.Des nanoparticules à base d’oxyde de zinc (ZnO) sont issues de la méthode de précipitation simple avec du sulfate de zinc et de l'hydroxyde de sodium comme matières de départ.Les échantillons préparés ont été caractérisés par diffraction des rayons X (XRD) et par microscopie électronique à balayage (MEB), et la pureté de l'échantillon a été testée spectroscopie dispersive (EDS). Les énergies de bande interdite des échantillons ont été calculées à partir de la spectroscopie de réflectance diffusée. La morphologie, la taille des cristallites et les propriétés optiques des nanostructures de ZnO ont été étudiées, et une tentative a été faite pour corréler les propriétés optiques de ZnO avec la morphologie et la taille des cristallites.

(1) Joshi, SS, Patil, PR, Naimase, MS, Bakare, PP: Role of ligands in the formation, phase stabilization, structural and magnetic properties of α-Fe2O3 nanoparticles. J. Nanopart. Res. 5, 635– 643 (2006). (2) Cheng, XL, Zhao, H, Huo, LH, Gao, S, Zhao, JG: ZnO nanoparticulate thin film: preparation, characterization and gas-sensing properties. Sens. Actuators B. 102, 248–252 (2004) (3) Lee, SY, Shim, ES, Kang, HS, Pang, SS: Fabrication of ZnO thin film diode using laser annealing. Thin Solid Films. 437, 31–34 (2005) (4) Wang, ZL, Kong, XY, Ding, Y, Gao, P, Hughes, WL: Semiconducting and piezoelectric oxide nanostructures induced by polar surfaces. Adv. Funct. Mater.14, 943–956 (2004).

www.witam2019.univ-batna.dz P64 WITAM2019 THERMODYNAMIC ASSESSMENT OF THE AS-TE, TE-SI AND AS-SI SYSTEMS WITH DESCRIPTION OF THE AS-TE- SI SYSTEM S. Bennoui and Y. Djaballah Laboratoire d’étude Physico-Chimique des Matériaux, Département de Physique, Faculté des Sciences, Université de Batna, Rue Chahid Boukhlouf, 05000, Batna, Algérie.

Email: [email protected]

Abstract Thermodynamic assessment of the As-Te, Te-Si and As-Si systems are presented. The Gibbs energies for the liquid and solid solution phases were modeled using the Redlich-Kister polynomial. The model parameters were obtained after fitting to previously critically assessed experimental phase diagram and thermodynamic data available in the literature. On account of these and other properties, the As-Te-Si system has been analyzed with the CALPHAD method. Thermodynamic calculations involved thermodynamic determination of partial and integral values for enthalpies and Gibbs energies of mixing and excess energies at different temperatures. The calculated results compare with the available experimental data to validate the present thermodynamic assessment. Keywords CALPHAD; Phase diagram ; As-Te; As-Si ; Si-Te ; As-Te-Si ; Gibbs energies ; Thermodynamic calculation.

www.witam2019.univ-batna.dz P65 WITAM2019 EVOLUTION OF MICROSTRUCTURE, MECHANICAL AND TRIBOLOGICAL PROPERTIES OF CR-C-N COATINGS Linda AISSANI1, 2,,khaoula RAHMOUNI*2, Fayza SALHI1, Corinne NOUVEAU3 1Mater science department, ABBES Laghrour- Khenchela.University P.O 1252, 40004, Algeria. 2Laboratory of Active Components and Materials, Larbi Ben M'Hidi.University, Oum El Bouaghi 04000, Algeria 3Arts et MetiersParisTech, Laboratoire Bourguignon des Matériaux et Procédés, Rue Porte de Paris, 71250, Cluny, France.

E-mail:khaoula [email protected] Keywords: Cr-C-N thin films; Magnetron sputtering; microstructure, hardness, tribological properties.

Abstract: Transition-metal carbides and nitrides have attracted much attention for technological purposes. They are very hard, having good thermal conductivity, and good corrosion and wear resistances1. Among them, chromium nitrides are very well-known materials widely applied as hard wear resistant protective coatings for cutting tools and other components 2. The addition of nitrogen to vanadium enhances mechanical and tribological properties, and increases significantly the oxidation resistance which is due to the formation of a dense FCC-CrN phase. These chromium-based nitrides, chemically inert with high thermal stability, exhibit high hot hardness and high electrical conductivity. Chromium carbide presents a potential for industrial applications due to its excellent properties at high temperatures. The good wear resistance of steel surface was attributed to the high hardness of the vanadium carbide coating, ascribed to the very fine grain dispersion of thin films 3. Chromium carbides and nitrides, each having several interesting properties, become very attractive candidates for protective coatings in industrial metal cutting tools. Concerning the chromium carbide coating, the presence of carbon in the chromium-based metal coating increases hardness and wear resistance by a lubricating effect5. The presence of carbon will confine the grain growth of the chromium nitride phase, which inhibits the mobility of plastic deformation during solid-solid interactions4 . The resulting chromium carbonitride phases combine the properties of chromium carbides (hardness and ductility) and chromium nitrides (hardness, wear and corrosion resistance). In this work, a series of Cr-C-N coatings was deposited using magnetron sputtering technique at different nitrogen partial pressures.By using a combined approach of EDS and WDS, It has been shown that increasing nitrogen concentration from 0 to 22 led to decrease the carbon content from 38 to 20 %. All coatings exhibited a dominant Cr-N structure, as determined by XRD. Nanoindentation measurements showed that the highest hardness of 28GPa was obtained for the coating with a (N+C) / (Cr) ratio of 1.54. The transition in wear failure mode was noticed with increasing N2 content. This adhesive feature can prevent phase’s separation and improves the wear resistance of the coatings. Moreover, the nitrogen partial pressure showed a significant influence on the friction coefficient because of the effects of film density.

(1) H. N. Shah, R. Jayaganthan, D. Kaur, R. Chandra, Influence of sputtering parameters and nitrogen on the microstructure of chromium nitride thin films deposited on steel substrate by direct-current reactive magnetron sputtering. Thin Solid Films. 518 (20) (2010) 5762-5768. (2)S. Lakra, H-S.Maharana, A. Basu, Synthesis and Characterization of Cr-ZrO2, Composite Coating Formed by DC and Pulse Electrodeposition, Materials and Manufacturing Processes 31 (11) (2016) 1447-1453. (3) H. S. Akkera, N. N. K. Reddy, M. C. Sekhar, Thickness Dependent Structural and Electrical Properties of Magnetron Sputtered Nanostructured CrN Thin Films. Materials Research. 20(3) (2017) 712-717.

www.witam2019.univ-batna.dz P66 WITAM2019 3-D NUMERICAL STUDY OF PULLING RATE EFFECT ON THE L-S INTERFACE IN THE SOLIDIFICATION OF

AL2O3MATERIAL Hanane Azoui 1,*, Derradji Bahloul 2, Abdellah Laidoune 3 1,2,3Laboratoire PRIMALAB, Département de Physique, Facultés des Sciences de la Matière, Université Batna1. 1 rue Chahid Boukhlouf Mohamed El-Hadi, 05000 Batna, Algeria. Email: Hanane Azoui: [email protected]

Keywords: Melt-crystal interface shape,Solidification, Sapphire, Micro-pulling down technique.

Abstract:

The shape of liquid-solid interface is one of the most important factors in the solidification process, where the quality of the material drawn depends efficiently by this interface[1].The study of pulling rate effect on the liquid-solid interface in the solidification of Al2O3 material, is performed using a relatively recent growing techniquethat is the micro-pulling down (µ-PD) [2]. This process allows a stable growth of shaped material with very good quality [3]. In our simulation we focus on the study of the variation of the solidification interface shape according to the pulling rateby taking into account the case of different pulling rate used experimentally. Our results are in good agreement with experimental results [4]. A good quality sapphire single crystal with high transparency without defects require high pulling rate(1mm / min) On the other hand .the using of a higher pulling rate (> 5 mm / min) changes the growth conditions at the solidification interface.

(1)Fukuda T.Shaped Crystals, Growth by Micro- Pulling- Down Technique.Advances IN materials Research 8.,2007. (2) G. Alombert-Goget, K. Lebbou, N. Barthalay, H. Legal, G. Chériaux. Large Ti-doped sapphire bulk crystal for high power laser applications. Optical Materials 36., 2014, 2004–2006. (3) THIERRY DUFFAR. Crystal Growth Processes Based on Capillarity. Czochralski, Floating Zone, Shaping and Crucible Techniques.John Wiley & Sons Ltd.,© 2010. (4)A. Nehari, A. Laidoune, M. Khetib, L. Grosvalet , A. Brenier , G. Panczer , G. Godfroy , S. Labor , K. Lebbou . Fibers and square sapphire shaped single crystals grown from the melt and optical characterization. Optical Materials 34 365–367.2011.

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ELABORATION AND CHARACTERIZATION OF NACL:Y2O3 SINGLE CRYSTAL L. BOUHDJER,1S. ADDALA1,*,O. HALIMI2, M.SEBAIS2,B. BOUDINE 1 Department of physics university of Bouira, Algeria 2 Laboratory of crystallography university of Constantine, Algeria

E-mail: bouhdjerlazhar@gmailcom

Key words: NCs, XRD, Raman, UV.

Abstract:

Recently, many research teams have been interested in the application of nanomaterials in different disciplines of technology, especially in the optical field. In this context, we suggest this investigation where the nanocrystalytes of Y2O3 were dispersed inside of a transparent crystalline matrix (NaCl), the composite material NaCl:Y2O3 (2 weight%) was elaborated using the Czochralski technic. In order to measure confidently, the obtained crystal was cleaved parallel to the (100) plane. The hole structural results prove that the Y2O3 are incorporated inside of NaCl with two phases monoclinic and cubic. In addition, the Raman spectrum demonstrates that the two phases of Y2O3 (monoclinic and cubic) are present. Moreover, the optical properties prove that the NaCl:Y2O3 single crystal exhibits a significant optical activité in the UV region, this feature makes this sample as a good candidate to integrate them in the optical devices which work in the UV range.

www.witam2019.univ-batna.dz P68 WITAM2019 IN VITRO BIOACTIVITY STUDY OF PURE DIOPSIDE PREPARED FROM LOCAL RAW MATERIALS S. Zouai1*, F. guerfa2 1Faculty of nature and life science, Material science department, Tebessa University, Tebessa12002, Algeria. E.mail.:[email protected] 2Faculty of Matter Science, Physic Department, Batna1 University, Batna 05000, Algeria E.mail.: [email protected]

Keywords: Hydroxyapatite, Diopside, Sintering, Simulated body fluid, Doloma and SiO2.

Abstract :

Diopside (CaMgSi2O6) ceramics have been proposed as a medical material for artificial bone and dental root, since they proved to be bioactive and biocompatible.1 In this study,

CaMgSi2O6 based ceramics powders were synthesized by mixing of doloma (CaO.MgO) extracted from localdolomite (CaCO3.MgCO3) raw materials and pure SiO2 for 4 h, and subsequent calcinations of the mixture at 700 °C for 2 h. The compacts were conventionally sintered at 1300 °C for 2 h. Moreover, the in vitro bioactivity of diopside was investigated by soaking the prepared granules (pure diopside were milled and sieved to obtain granule sizes ≤ 200 µm) in simulated body fluid (SBF) for various time periods to analyze the nucleation and growth of hydroxyapatite (HA) on the surface of the granules.2 The obtained results showed that Carbonated hydroxyapatite (CHA) can be formed on the surface of CaMgSi2O6 granules soaked in SBF solution for 2 days, and a continuous layer of dense deposits of particular nano-sized CHA crystals (rice shaped) covered the surface of diopside granules after 14 days of soaking in SBF solution. Besides this, diopside showed strong hydration when soaked in SBF solution and the hydration was favorable for formation of CHA. Finally, obtained results indicate that CaMgSi2O6 showed to be highly bioactive through the formation of homogeneous apatite layer. Both X-ray diffraction (XRD), scanning electron microscopy (SEM), density and elements solubility measurementby flame photometer analyzer (FPA) techniques confirmed the obtained results.

(1) T. Nonami, S. Tsutsumani, J. Mater. Sci. Mater. Med., 10, 1999, 475-479. (2) S. Zouai, A. Harabi, N. E. Karboua, E. Harabi, S Chehlate, S. E. barama, F. Guefa, Materials science and engineering C, 61, 2016, 553-563.

www.witam2019.univ-batna.dz P69 WITAM2019 EFFECT OF FILM THICKNESS ON THE GROWTH, STRUCTURE AND MECHANICAL PROPERTIES OF CHROMIUM NITRIDES THIN FILMS

L. AISSANI1, 2, A. BELGROUNE2, A. ALHUSSEIN3, C. NOUVEAU4

1Physics Department, ABBES Laghrour- Khenchela University P.O 1252, 40004, Algeria. 2Laboratory of Active Components and Materials, Larbi Ben M'Hidi.University, Oum El Bouaghi, 04000, Algeria. 3ICD–LASMIS, Université de Technologie de Troyes, CNRS, Antenne de Nogent, Pôle Technologique Sud Champagne, 26 Rue Lavoisier, 52800, Nogent, France. 4Arts et MetiersParisTech, La.Bo.Ma.P, Rue Porte de Paris, 71250, Cluny, France.

E-mail: [email protected]

Key words: Film thickness, CrN, magnetron reactive sputtering, nanoindentation.

Abstract:

Today, the chromium nitride coating is becoming more attractive. Some papers have studied the basic physical and mechanical properties of CrN coating layers 1, and recent research on CrN coating emphasized its promising anti-oxidation and anti-corrosion resistance 2. The recent Investigations showed that this coating possessed better wear resistance than TiN3, 4. Additional characteristics of CrN are its low friction coefficient 4, 5 and its high toughness 3, 6.

In this work, the influence of film thickness on the structural, surface morphology and mechanical properties of chromium nitride thin films has been successfully investigated7, 8. The CrN thin films were deposited on XC100 substrate using magnetron reactive sputtering. The structural, surface morphology and mechanical properties were studied using X-ray diffraction, scanning electron microscopy and nanoindentation techniques respectively. The thickness of these thin films was controlled by varying the deposition time therefore increase in deposition time led to increase in film thickness. X-ray diffraction pattern of CrN thin films with different deposition time shows the presence of (111) and (200) orientations. The crystallite size varies in the range from 11.6 nm to 34 nm with the film thickness due to surface energy minimization with the higher film thickness. The highest hardness 19 GPa and young modulus 198 GPa were achieved at lowest grain size.

(1) F. Schuster, F. Manry, J.F. Nowak and C. Benuud, Surf. and Coat. Techno, 46, 1991, 275. (2) H. Schulz, E. Beggmann, Surf and Coat. Techno. 50,1991, 53. (3) C. Yuji, O. Toshio and I. Hirosld, J. Mater. Re, 8, 5, 1993, 109. (4) Z.P. Huang. Y. Sun and T. BeH, Wear, 173, 1994, 13. (5) E. Ertmk, HJ. Heuvel and H.G.Dedehs, Surf and CoatTechnol, 39, 40,1989, 435. (6) H. Hollek, J. Vac. ScLTechnol, 6, 1986, 2661.

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OPTICAL DESIGN OF THE LENS GROUP FOR INFRARED APPLICATIONS A. E. Şahin1and G.Uğur1,* 1 Department of Physics, Faculty of Science, Gazi University, Teknikokullar, Ankara-Turkey

E-mail: [email protected]

Key words: Thallium Bromoiodide, Potassium Bromide,Near-infrared region

Abstract:

In this study, it is aimed to focus the rays thought to be parallel to the system at 120 mm in the NIR(Near-infrared region of the spectral band from 0.75 to 3 μm) region. System analysis was carried out with "Zemax Optic Studio" design program. In the system; The number of lenses, lens radius, distance between the lenses, lens thickness, optical aperture and total length of the system were kept constant and the effects of various optical materials on the system were evaluated. The materials that used were selected according to their transmissions in the NIR region. The first material that used was Thallium Bromoiodide (KRS-5) and transmission is above 70 percent between 0.7 to 32 μm; the second material that used was Potassium Bromide (KBr) and transmission is above 80 percent between 0.26 to 23 μm; the third material that used was Calcium Fluoride (CaF2) and transmission is above 90 percent between 0.25 and 7 μm.From these results we conclude that theincrease in the amount of beam that can pass through the optical materials affects the focusing of the rays at the desired distance.

www.witam2019.univ-batna.dz P71 WITAM2019 EFFECTS OF FILM THICKNESS ON SAW VELOCITIES IN

THE STRUCTURE TiO2/Si USED IN MEMS DEVICES

H. E. Doghmane1,* I. Hadjoub2, T. Touam3 & A. Chelouche4 1Laboratoire des Semi-Conducteurs, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, BP 12, Annaba, DZ-23000, Algeria 2Ecole Supérieure des Technologies Industrielles, ESTI, Annaba, Algeria 3Unité de Recherche en Optique et Photonique, CDTA, Université de Sétif1, Algeria 4Laboratoire de Génie de l’Environnement, Université de Bejaia, Algeria ……………………………………………………… * H.E. Doghmane: [email protected]

Key words: TiO2/Si, SAW velocities, thin films, MEMS

Abstract:

Titanium dioxide (TiO2) thin films, with their excellent properties, play a significant role in different areas of research leading to very promising potential applications [1, 2]. Despite numerous studies of its optical, electrical and morphological properties, very few works are reported on its mechanical characteristics. These properties are very interesting when TiO2 is used as thin coating films because of its high strength, fracture toughness, durability etc. In this context, we investigate the influence of film thickness on some elastic parameters of TiO2 thin films deposited on Si substrates, a structure widely used in MEMS devices due to its unique characteristics. Thus, increasing layer thickness, d, introduces variations in the velocity of propagating surface acoustic waves, SAW. This behavior, is presently studied in terms of Rayleigh velocity, VR, dispersion as a function of normalized thickness, e/T. It is found that as increasing film thickness increases leads to an initial decrease of velocities followed by a saturation region. For instance, in the range of e/T = [0- 0.8] the Rayleigh velocity decreases quasi-linearly from that of the Si substrate (VR = 4712 m/s). In this region, where the thickness of the film is smaller than wavelength, the wave motion penetrates trough the film to substrate. Thus, the determined VR carries information about the whole TiO2/Si structure as result of SAWs propagation in both materials. For thicker layers of e/T > 0.8, the Rayleigh velocity tends toward a constant value. In this region, the upper layer is thick enough to be considered as a bulk material. Thus, the deduced value (VR = 3827 m/s) represents that of TiO2, in good agreement with literature. This behavior, termed as loading effect, is obtained when the film Rayleigh velocity is greater than that of the substrate which is the case of TiO2/Si structure.

References [1] O-G Simionescu, C. Romanit,an, O. Tutunaru, V. Ion, O. Buiu and A. Avram, Coatings , 9, 2019, 442 [2] M. K. Patil, S. Shaikh and I. Ganesh, Curr. Nanosci., 11, 2015, 271–285.

www.witam2019.univ-batna.dz P72 WITAM2019 CONDUCTEURS MOLECULAIRES DERIVES DES LIGANDS MULTIFONCTIONNELS ET NOUVEAUX MATERIAUX DONNEUR-ACCEPTEUR Assia Midoune, * Abdelatif Messaoudi

Laboratoire de Chimie des Matériaux et des Vivants : Activité & Réactivité, Département de Chimie, Faculté des Sciences de la Matière, Université Batna 1

……………………………………………………… * [email protected]

Mots clés : TTF, TCNQ, conducteurs moléculaires. Résumé: Jusqu'au début du 20ème siècle, les composés organiques étaient considérés comme des isolants et l'étude de leurs capacités de transport électrique et magnétique n'était pas considérée comme un sujet d'intérêt. Cette pensée a été modifiée grâce à la découverte des premiers métaux organiques (TTF- -1 TCNQ) [1, 2] qui présente une conductivité électrique (σ300k = 500 S. cm ) comparable à celle du graphite. Ces propriétés physiques font l’objet de nombreux travaux. Pour cela, nous allons présenter une étude à l’aide des techniques de modélisation moléculaire sur une série des complexes de transfert de charge (CTC) issus de la famille TTF-TCNQ.

L'objet de cette étude est la corrélation entre les données structurales et les propriétés physico- chimiques de cette série. Les résultats obtenus montrent une forte corrélation entre les valeurs expérimentales et prédites des activités électriques, ainsi, il est indiqué que ces espèces organiques ont similaires des isomères inorganiques, comme par exemple les complexes plans carrés Ni (II) portant deux hétérocycle dithiols et des comportements rédox comparables. [3] Les corrélations électroniques établissent des liens intéressants entre les branches organiques et inorganiques de la chimie. [4]

www.witam2019.univ-batna.dz P73 WITAM2019 A THEORETICAL SURVEY FOR THE THERMODYNAMIC PARAMETERS OF GaAs

M. Güler1*, E. Aldırmaz2, Ş. Uğur3 and G. Uğur3,E.Güler1

1 Ankara Hacı Bayram Veli University, Department of Physics, Ankara-TURKEY

2 Amasya University, Department of Physics, Amasya-TURKEY

3 Gazi University, Department of Physics, Ankara-TURKEY

We report the some thermodynamic parameters of GaAs. Vibrational Helmholtz energy (F),entropy (S) and constant volume specific heat capacity (Cv) of GaAs up to 1500K were calculated by using a Stillinger-Weber type interatomic potential. Phonon calculations along the ∆ path were also performed for GaAs. Our present theoretical results not only show goodaccordance with experiments but also satisfactory findings with earlier theoretical data of the related material literature.

Keywords; GULP; Stillinger-Weber,GaAs, thermodynamic, phonon.

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THE ELECTRONIC STRUCTURE AND THE OPTICAL PROPERTIES OF CuGaX2 (X= S, Se) TERNARY SEMICONDUCTORS N.Hetache1,2 *, Z. Charifi1,2 *, H. Baaziz1,2 *.

1 Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria 2 Laboratory of physics and chemistry of materials, University of M’sila Algeria ……………………………………………………… [email protected]

Key words : Solar cells - Structural properties - Electronic properties - Optical properties.

Abstract :

In this work, the structural, electronic structure and optical properties of CuGaX2 (X= S, Se) chalcopyrite semiconductors have been computed with density functional theory using the linearized augmented plane wave (LAPW) method with both local-density LDA1 and generalized gradient GGA2 approximations. The geometrical parameters like equilibrium lattice constant and anion displacement are in reasonable agreement with the experimental data and other theoretical results. Also electronic properties like band structures and density of states have been studied. The band structures show that CuGaX2 (X= S, Se) compounds are semiconductors with a direct band gap and there is hybridization between Cu(d) with S(p) orbital in CuGaS2 and hybridization between Cu(d) with Se(p) orbital in CuGaSe2. Furthermore, the optical properties, real part of the dielectric function, refractive index, reflectivity and absorption coefficients are calculated from the imaginary part of the dielectric function, which are compatible with the experimental data and earlier theoretical results.

(1) J.P. Perdew, Y. Wang, Phys. Rev. B 45, 1992, 13244-13249. (2)] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 1996, 3865-3868.

www.witam2019.univ-batna.dz P75 WITAM2019 RAYLEIGH BÉNARD NATURAL CONVECTION IN A SQUARE ENCLOSURE FILLED WITH NANOFLUIDS N. Soltani 1,* S. Rahal 1, A. Laanani 1 LESEI Laboratory, Department of Mechanical Engineering, Faculty of Technology, University of Batna2, Algeria * [email protected]

Key words : Natural convection, Rayleigh Bénard, nanofluid, finite volume method. numerical simulation, Fluent.

Abstract : This study is a numerical simulation of the stationary laminar natural convection in a square cavity heated from below( Rayleigh Bénard configuration) and filled with a mixture of water and nanoparticles (CuO, Ag, Au, Al2O3) with various volume fractions (ranging from 0 to 8 % ) and for two Rayleigh numbers (5x104 and 105). The governing equations were discretized by the finite volume method. The thermal and dynamic fields were obtained as well as the Nusselt numbers. The simulation procedure was validated by comparing the results with those of other authors. The influence of control parameters (Rayleigh number, type of nanofluid, volume fraction) was considered.

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THE INVESTIGATION OF THE MAGNETOELECTRONIC, THERMODYNAMIC PROPERTIES OF Ni2CrAl HEUSLER ALLOY

MEDJADJI. Ikram1, BENKHETTOU. Noureddine1, HIADSI. Said2

1 Laboratory magnetic’s materials, university of Sidi Bel Abbès Djilalli Liabès, Algeria 2 Laboratoire of electronic microscopy and material sciences, Oran’s University of Sciences and Technology Mohamed Boudiaf, Algeria.

………………………………………… …………… ikrammedjadji02@gm ail.com

Keywords: Ab-initio, Heusler alloy, thermodynamic, ferromagnetic. Abstract :

The structural, electronic, magnetic and thermodynamic properties of the Ni2CrAl Heusler Alloy, have been studied using the ab initio method of FP-LAPW full potential linearized augmented plane waves by the approximation (GGA + PBESol) implemented in the WIEN2k code. This material was found to have the L21 structure. The optimization of the Ni2CrAl Heusler material had shown that it is stable in the Fm- 3m configuration with a mesh constant of 6.213 Å. It has been possible to predict from the study carried out that the latter has a ferromagnetic behaviour in the ground state with magnetic moments of 3.790 , where Cr mainly contributes to the magnetic properties in this material which has a metallic nature.

’ Material a( Å) B0(GPa) B0 Total

Ni2CrAl 6.213 135.430 4.810 3.790 (GGA+PBsol)

Ni2CrAl référence (GGA) 5.821 153.16 - 3.503

Figure: The total energy calculated as a function of the volume unit of Ni2CrAl, Table: Computed lattice parameter a0 (Å), compressibility modulus B0 (GPa) and its pressure derivative B ', the magnetic moments (μB) of Ni2CrAl compared to some reference results.

www.witam2019.univ-batna.dz P77 WITAM2019

Theoretical study of curcumin and these complexes Kaouther BAIRA1* and Nadia OUDDAI1

1Laboratoire de Chimie des Matériaux et des Vivants: Activité&Réactivité- Université Hadj-Lakhdar Batna1- Batna Algeria * Corresponding author: [email protected]

Key words: DFT, Curcumin enol and ketone form, complexation, QTAIM Abstract: Curcumin has been used for centuries as a dietary pigment, spice, and traditional medicine in India and China1,2. Curcumin, [(1E, 6E) -1,7-bis (4-hydroxy-3-methoxyphenyl) -1,6-diene- 3,5-dione] has a wide variety of bioactivities, including chemopreventive, antiinflammatory, antioxidant as well as antitumor properties3. Our work is focused on the two tautomers of curcumin and three of its complexes (Cur-Mg, Cur-Cu and Cur-Ni)4,5. DFT calculations using the B3lyp method and the 6-311 G ++ (2d, 2p) base have shown that the enol form is more stable than the ketone. QTAIM analysis showed the presence of two intramolecular hydrogen bonds in enol curcumin. . TDDFT calculations showed absorption at 377 nm with an hyperochromic/ bathochromic shift in the DMSO solvent for both forms of curcumin.

(1) R. Kuttan, P. C. Sudheeran, C. D. Josph, Cancer Lett., 29, 1985, 197. (2) R. Kuttan, P. C. Sudheeran, C. D. Josph, Tumori., 73,1987, 29. (3) J. Kim, H. J. Lee, K. W. J Lee, Neurochem., 112,2010, 1415. (4) R. S. Priya, S. Balachandran, V. P. Vineetha, K.G. Raghu, M. Vigneshwar, J. Annaraj, P. V. Mohanan, Journal of Materials Science and Engineering B 4 (10), 2014, 269-278. (5) R. S. Priya, S. Balachandran, Joseph. Daisy, P. V. Mohanan, Universal Journal of Physics and Application., 3(1), 2015, 6-16.

www.witam2019.univ-batna.dz List of

Participants

www.witam2019.univ-batna.dz Addala Samiya Adjadj Fouzia [email protected] Agti Fatima zohra Bouira University [email protected] Allal Adel LEPCM Batna 1 University Ameziane Imane Biskra University [email protected] Aouragh Abdellatif Laghouat University [email protected] Azoui Hanane LEPCM Batna 1 University [email protected] Baaziz Hakim Batna 1 University [email protected] Baazouzi Mourad Batna 1 University [email protected] Bahloul Youcef Msila university [email protected] Beghdadi Lina Biskra University [email protected] Belbacha Eldjemai LEPCM Batna 1 University [email protected] Belgacem Bouzida Aissa Biskra University [email protected] Belgroune Ahlam LEPCM Batna 1 University [email protected] Belkadi Ahlem LEPCM Batna 1 University [email protected] Benarioua Mokhtar Oum Elbouaghi University [email protected] Benhafid Rabiaa Biskra University [email protected] Benhizia Nour el houda Batna2 University [email protected] Benini Ferdous LEPCM Batna 1 University [email protected] Benkara Salima Sidi Bel-Abbès university [email protected] Benlahcene Fouad LEPCM Batna 1 University [email protected] Benmechri Achraf Batna 1 University [email protected] Bennoui Sonia Batna 1 University [email protected] Bennour Linda LEPCM Batna 1 University [email protected] Benyeken Chahira LEPCM Batna 1 University [email protected] Boudraa Soumia LEPCM Batna 1 University [email protected] Bouhdjer Lazhar LEPCM Batna 1 University [email protected] Boulbazine Mouhssin LEPCM Batna 1 University [email protected] Boussebbat Wahiba Bouira University [email protected] Chaouche Yassine Guelma University [email protected] Charifi Zoulikha Batna 1 University [email protected] Cheref Oualid Tebessa University [email protected] Chouikh Fathi Msila university [email protected] Dehina Bachir Sidi Bel-Abbès university [email protected] Djaballah Yassine Jijel university [email protected] Doghmane Houssem Eddine Laghouat University [email protected] Dziri Fatima LEPCM Batna 1 University [email protected] Mohamed Annaba University [email protected] Fadla abdelilah LEPCM Batna 1 University [email protected] Ferroudj Abdelhak Filali Fayçal Laghouat University [email protected] Gagui Souheyla LEPCM Batna 1 University [email protected] Ghamri Houda LEPCM Batna 1 University [email protected] Ghellab Torkia Annaba University [email protected] Gueraoui Amal LEPCM Batna 1 University [email protected] GUERFA Fatiha Msila university [email protected] Guernoub Souheyr Batna 1 University [email protected] Guesmia Nesrine Batna 1 University [email protected] Annaba University [email protected] Güler Melek Biskra University [email protected] Ankara Hacı Bayram Veli Güler Emre University Hadji Nour el houda Ankara Hacı Bayram Veli Hamidane Ouafa University [email protected] Hamidane Nesrine LEPCM Batna 1 University [email protected] Hamizi Chahira Guelma University [email protected] Hanini Faouzi University [email protected] LEPCM Batna 1 University [email protected], www.witam2019.univTebessa University-batna.dz [email protected] Hannachi Douniazed Hetache Nadia Hezil Naouel Setif University [email protected] Hiba Brahim Batna 1 University [email protected] Ilhem Aggoune Khenchela University [email protected] Kali-Ali Fella Laghouat University [email protected] Kerboub Abdelhak LEPCM Batna 1 University [email protected] khelifati fatima zohra USTHB [email protected] Laib Souhila LEPCM Batna 1 University [email protected] lakehal salima El_tarf University [email protected] Mansouri Yakout Batna 2 University [email protected] Medjadji Ikram Oum Elbouaghi University [email protected] Merouani Hafida LEPCM Batna 1 University [email protected] Mezrag Samiha Sidi Bel-Abbès university [email protected] Midoune Assia Batna 2 University [email protected] Mili Ilyas Annaba University [email protected] Miloudi Anhar Batna 1 University [email protected] mokhtari djihad Msila university [email protected] Moussa Zahra LEPCM Batna 1 University Moussa Menaceur Msila university [email protected] Nawel Djenane Oum Elbouaghi University [email protected] Ouannassi Fattouma Annaba University [email protected] Ouchtati Amina LEPCM Batna 1 University [email protected] Oulmi Kafia Oum Elbouaghi University [email protected] Rached Habib Annaba University [email protected] Rahmouni Khaoula Batna 1 University [email protected] Rezig Walid Chlef University [email protected] Righi Haroun Oum Elbouaghi University [email protected] Said Amer Ahmed Oran University [email protected] samsar Djamila LEPCM Batna 1 University haroun.righi@univ-batna,dz Soltani Nouara LEPCM Batna 1 University [email protected] Soltani Fatiha Batna 1 University [email protected] Tamerabet Yassine Batna 2 University [email protected] Tourta Nassira Batna 1 University [email protected] Triaa Salim LEPCM Batna 1 University [email protected] Ugur Gökay Biskra University [email protected] Youcef Hadjer USTHB [email protected] Yousra Megdoud Gazi University [email protected] Zaidi Beddiaf Biskra University [email protected] Zaoui Yamina Annaba University [email protected] Zerara Fatima Batna 1 University [email protected] Zouai Souheila Sidi Bel-Abbès university [email protected] LEPCM Batna 1 University [email protected] Tebessa University, [email protected]

www.witam2019.univ-batna.dz WITAM 2019

th 5 International Workshop on Thermodynamic of Metallic Alloys

Batna1 University (Algeria) 13 and 14 November 2019