Computational materials discovery : prediction of carbon dioxide and nitrogen-based compounds under pressure using density functional theory and evolutionary algorithm Bowen Huang To cite this version: Bowen Huang. Computational materials discovery : prediction of carbon dioxide and nitrogen-based compounds under pressure using density functional theory and evolutionary algorithm. Other. Uni- versité de Poitiers, 2017. English. NNT : 2017POIT2301. tel-01980787 HAL Id: tel-01980787 https://tel.archives-ouvertes.fr/tel-01980787 Submitted on 14 Jan 2019 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. THESE Pour l’obtention du Grade de DτCTEUR DE L’UσIVERSITE DE PτITIERS (Faculté des Sciences Fondamentales et Appliquées) (Diplôme National - Arrêté du 25 mai 2016) Ecole Doctorale : Gay-Lussac n˚ 523 Secteur de Recherche : CHIMIE THÉORIQUE Présentée par : Bowen HUANG ************************ COMPUTATIONAL MATERIALS DISCOVERY: PREDICTION OF CARBON DIOXIDE- AND NITROGEN-BASED COMPOUNDS UNDER PRESSURE USING DENSITY FUNCTIONAL THEORY AND EVOLUTIONARY ALGORITHM ************************ Directeur de Thèse : Gilles FRAPPER ************************ Soutenue le 11 décembre 2017 devant la Commission d’Examen ************************ JURY M. Jean-François HALET Rapporteurs M. Artem R. OGANOV M. Florent BOUCHER Examinateurs M. Gilles FRAPPER M. Laurent PIZZAGALLI THESE Pour l’obtention du Grade de DτCTEUR DE L’UσIVERSITE DE PτITIERS (Faculté des Sciences Fondamentales et Appliquées) (Diplôme National - Arrêté du 25 mai 2016) Ecole Doctorale : Gay-Lussac n˚ 523 Secteur de Recherche : CHIMIE THÉORIQUE Présentée par : Bowen HUANG ************************ COMPUTATIONAL MATERIALS DISCOVERY: PREDICTION OF CARBON DIOXIDE- AND NITROGEN-BASED COMPOUNDS UNDER PRESSURE USING DENSITY FUNCTIONAL THEORY AND EVOLUTIONARY ALGORITHM ************************ Directeur de Thèse : Gilles FRAPPER ************************ Soutenue le 11 décembre 2017 devant la Commission d’Examen ************************ JURY M. Jean-François HALET Rapporteurs M. Artem R. OGANOV M. Florent BOUCHER Examinateurs M. Gilles FRAPPER M. Laurent PIZZAGALLI Acknowledgments Calculations were performed on the THτR supercomputer at the Mesocentre SPIσ (Poitiers University) and at HPC GEσCI (TGCC Curie and CIσES; grant 20160κι539 ; 2 millions cpu). The work was supported by Région Poitou-Charentes (PhD fellowship 2014-201ι), CσRS and Poitiers University, GDRI RFCCT CσRS (DσM-evol program), and Hubert Curien Partnerships PHC XU GUAσGQI 2015 (σo. 34455PE) program of the French Ministry of Foreign Affairs. τur Institute, « Institut de Chimie des Matériaux et Milieux de Poitiers » UMR ι2κ5, and our research team E4 “Catalyse et Milieux σon Conventionnels” are also acknowledged for their financial support (operating & HPC equipment, CPER 201ι). i I would like to thank, first and foremost, my supervisor Dr. Gilles Frapper, to whom I am deeply grateful for all of his help and guidance in my Ph.D. student’s lifetime. He has taught me how good theoretical chemistry is done. More important thing is the rigorous attitude toward to research. I appreciate all his contributions of time, ideas, and computing resources to make my experience productive. Beyond the science, Gilles introduced how marvelous and delicious the French cuisine is to me. And I appreciate his hospitality for the unforgettable journey in Saint- Cado. I would like to thank my family for all their love. For my loving, encouraging, and understanding wife Keyi whose faithful support is so appreciated. For my parents who raised me up and supported me in all my pursuits. Thank you. ii List of publications The text of this thesis contains material which has already been published, under review or in submission. These articles, oral and poster communications are listed thereafter. Articles B. Huang and G. Frapper “Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases“ J. Am. Chem. Soc., vol. 140, no. 1, p. 413, 201κ E. Angot, B. Huang, C. Levelut, R. Le Parc, P. Hermet, A. S. Pereira, G. Aquilanti, G. Frapper, τ. Cambon, and J. Haines, “Experimental and first-principles calculation study of the pressure- induced transitions to ametastable phase in GaPτ4 and in the solid solution AlPτ4-GaPτ4” Phys. Rev. Mater., vol. 1, no. 3, p. 3360ι, 201ι. S. Yu, B. Huang, Q. Zeng, A. R. τganov, L. Zhang, and G. Frapper, “Emergence of novel polynitrogen molecule-like species, covalent chains, and layers in magnesium–nitrogen Mgxσy phases under high pressure,” J. Phys. Chem. C, vol. 121, no. 21, p. 1103ι, 201ι. S. Yu, Q. Zeng, A. R. τganov, G. Frapper, B. Huang, H. σiu, and L. Zhang, “First-principles study of Zr–σ crystalline phases: phase stability, electronic and mechanical properties,” RSC Adv., vol. ι, no. κ, p. 469ι, 201ι. S. Yu, B. Huang, X. Jia, Q. Zeng, A. R. τganov, L. Zhang, and G. Frapper, “Exploring the real ground-state structures of molybdenum dinitride,” J. Phys. Chem. C, vol. 120, no. 20, p 11060, 2016. B. Huang and G. Frapper, “Binary phase diagrams of Ba-σ under pressure: a pressure-induced electride to insulator transition and others”, ACS, 201ι, submitted. B. Huang and G. Frapper , “Up to 10 nitrogen per alkaline earth metal: prediction of dipentazolate Ae(σ5)2 salts (Ae=Be, Mg, Ca, Sr, Ba) “, 201ι, in preparation B. Huang and G. Frapper, “κ-coordinated silicon in high-pressure silicon disulfide phases“, 201ι, in preparation iii Oral and poster communications 11. 201ι French theoretical chemistry network meeting in σantes “Promising high-energy-density material: prediction of bis-pentazolate Ba(σ5)2 and novel high- pressure Ba-σ phases.” B. Huang and G. Frapper (τral presentation) 01. 201ι TCCM winter school LTTC in Luchon “Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases” B. Huang and G. Frapper (τral presentation) 01. 201ι 12th USPEX workshop in Poitiers “Pressure-induced polymerization of Cτ2 in lithium-carbon dioxide phases” B. Huang and G. Frapper (τral presentation & Poster) 10. 2016 The κth multiscale materials modeling international conference in Dijon “Exploring the Real Ground-State Structures of Molybdenum Dinitride” S. Yu, B. Huang, X. Jia, Q. Zeng, A. R. τganov, and G. Frapper (Poster) 03. 2016 Day of the center-west of France chemistry society in Poitiers “Exploring the real ground-state structures of molybdenum dinitride” B. Huang and G. Frapper (τral presentation) 11. 2015 Scientific day of IC2MP, University of Poitiers 0κ. 2015 10th USPEX workshop in Beijing, China 0κ. 2015 9th USPEX workshop in Poitiers “Emergence of novel nitrogen covalent networks in magnesium-nitrogen under high pressure” S. Yu, B. Huang , Q. Zeng, A. R. Oganov, G. Frapper (Poster) iv List of symbols Ae Alkalie eath atios AIMD A Iitio Moleula Dai siulatios BH Bo-Huag appoiatio BO Bo-Oppeheie appoiatio g Cui gauhe COOP Cstal Oital Oelap Populatio COHP Cstal Oelap Hailto Populatios CSP Cstal “tutue Peditio DFT Desit Futioal Theo DOS Desities of “tates EA Eolutioa Algoith Eg Bad gap EHT Eteded Hükel theo ELF Eleto Loalizatio Futio EXAFS Eteded X-a Asoptio Fie “tutue FWHM Full Width at Half Maiu GGA Geealized-Gadiet Appoiatio HEDM High-Eeg Desit Mateials HK Hoheeg-Koh HK theoies HOMO Highest Oupied Moleula Oital HSE The Hed-“useia-Ezehof ehage-oelatio futioal KS Koh-“ha K“ ethod LDA Loal Desit Appoiatio LUMO Loest Uoupied Moleula Oital MD Moleula Dais v MIF Metal-Iogai Faeok MM Moleula Mehais MO Moleula Oital PAW Pojeto Augeted Wae PBE Pede, Buke ad Ezehof PES Potetial Eeg “ufae RDF Radial Distiutio Futios SCF “elf-Cosistet Field SG “pae Goup VASP Viea A-iitio “iulatio Pakage VC-EA Vaiale Copositio – Eoluatioa Algoith VEC Valee Eleto Coetatio VOD Veloit of Detoatio VRH Voigt-Reuss-Hill appoiatio VSEPR Valee-“hell Eleto-Pai Repulsio Theo XAS X-a Asoptio “petosop XRD X-a Pode Diffatio )KC )itl-Kle Coept )PE )eo-Poit Eeg vi Présentation en français du manuscrit Traduit par Dr Gilles Frapper, Directeur de thèse MC HdR Chimie théorique 31° section CσU Groupe Chimie Théorique, équipe E4, IC2MP UMR ι2κ5 Université de Poitiers-CσRS [email protected] Prédiction in silico de phases cristallines Lix(CO2)y ou nitrures par algorithme évolutionnaire et calculs en chimie quantique La découverte de nouveaux composés cristallins par simulation numérique est un défi majeur en Science des Matériaux. Ce travail de thèse s’inscrit dans ce champ de recherche et aborde trois familles de composés : (1) les composés constitués de lithium et de dioxyde de carbone, Lix(Cτ2)y ; (2) les phases de composés binaires M-azote avec M = Mg, Ba, Mo et Zr ; (3) les systèmes GaPτ4 et SiS2 isoélectroniques à la silice. Leurs structures cristallines sous contrainte de pression sont prédites à partir de l’unique connaissance de leur composition chimique. σos analyses basées sur une approche propre à la chimie quantique permettent de répondre entre autres à la question suivante : la polymérisation de molécules insaturées tels que Cτ2 et σ2 est-elle favorisée par l’ajout d’un élément chimique, lequel, en quelle quantité et dans quelles conditions de