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Design and Discovery of New Piezoelectric Materials Using Density Functional Theory
DESIGN AND DISCOVERY OF NEW PIEZOELECTRIC MATERIALS USING DENSITY FUNCTIONAL THEORY by Sukriti Manna © Copyright by Sukriti Manna, 2018 All Rights Reserved A thesis submitted to the Faculty and the Board of Trustees of the Colorado School of Mines in partial fulfillment of the requirements for the degree of Doctor of Philosophy (Mechanical Engineering). Golden, Colorado Date Signed: Sukriti Manna Signed: Dr. Cristian V. Ciobanu Thesis Advisor Signed: Dr. Vladan Stevanovi´c Thesis Advisor Golden, Colorado Date Signed: Dr. John Berger Professor and Head Department of Mechanical Engineering ii ABSTRACT Piezoelectric materials find applications in microelectromechanical systems (MEMS), such as surface acoustic wave (SAW) resonators, radio frequency (RF) filters, resonators, and energy harvesters. Using density functional theory calculations, the present study illus- trates the influence of alloying and co-alloying with different nitrides on piezoelectric and mechanical properties of an existing piezoelectric material such as aluminum nitride (AlN). Besides improving the performance of existing piezoelectric material, a high-throughput screening method is used to discover new piezoelectric materials. AlN has several beneficial properties such as high temperature stability, low dielectric permittivity, high hardness, large stiffness constant, high sound velocity, and complementary metal-oxide-semiconductor (CMOS) compatibility. This makes it widely accepted material in RF and resonant devices. However, it remains a challenge to enhance the piezoelectric modulus of AlN. The first part of this thesis establishes that the piezoelectric modulus of AlN could be improved by alloying with rocksalt transition metal nitrides such as scandium nitride (ScN), yttrium nitride (YN), and chromium nitride (CrN). As the content of the rocksalt end member in the alloy increases, the accompanying structural frustration enables a greater piezoelectric response. -
Metastable Scaln and Yaln Thin Films Grown by Reactive Magnetron Sputter Epitaxy
Linköping Studies in Science and Technology Dissertation No. 1566 Metastable ScAlN and YAlN Thin Films Grown by Reactive Magnetron Sputter Epitaxy Agnė Žukauskaitė Thin Film Physics Division Department of Physics, Chemistry, and Biologylogy (IFM)(IFM) Linköping University, Sweden 2014 The cover image The image on the cover is based on an elemental energy dispersive x-ray spectroscopy map of Sc0.2Al0.8N deposited at 400°C obtained in a transmission electron microscope. Each individual square represents an area of ~1x1 nm. Here, scandium was assigned the green color, and aluminum is mapped using purple. No tendencies to cluster into Sc-rich or Al-rich regions can be seen, indicating a solid solution. A special Thank You for recording this data goes to Dr. Justinas Pališaitis! © Agnė Žukauskaitė ISBN: 978-91-7519-434-9 ISSN: 0345-7524 Printed by LiU-Tryck Linköping, Sweden, 2014 Abstract Metastable ScxAl1-xN and YxAl1-xN thin films were deposited in an ultra high vacuum system using reactive magnetron sputter epitaxy from elemental Al, Sc, and Y targets in Ar/N2 gas mixture. Their structural, electrical, optical, mechanical, and piezoelectrical properties were investigated by using the transmission electron microscopy, x-ray diffraction, spectroscopic ellipsometry, I-V and C-V measurements, nanoindentation, and two different techniques for piezoelectric characterization: piezoresponse force microscopy and double beam interferometry. Compared to AlN, improved electromechanical coupling and increase in piezoelectric response was found in ScxAl1-xN/TiN/Al2O3 structures with Sc content up to x=0.2. Decreasing the growth temperature down to 400 °C improved the microstructure and crystalline quality of the material. -
Microstructure and Piezoelectric Response of Yxal1âˆ'xn Thin Films
Acta Materialia 100 (2015) 81–89 Contents lists available at ScienceDirect Acta Materialia journal homepage: www.elsevier.com/locate/actamat Microstructure and piezoelectric response of YxAl1ÀxN thin films ⇑ P.M. Mayrhofer a, , H. Riedl b, H. Euchner b, M. Stöger-Pollach c, P.H. Mayrhofer b, A. Bittner a, U. Schmid a a Institute of Sensor and Actuator Systems, TU Wien, Floragasse 7, 1040 Vienna, Austria b Institute of Materials Science and Technology, TU Wien, Getreidemarkt 9, 1060 Vienna, Austria c University Service Center for Transmission Electron Microscopy (USTEM), TU Wien, Wiedner Hauptstrasse 8-10/052, 1040 Vienna, Austria article info abstract Article history: Transition metal doping of aluminium nitride (AlN) type thin films was recently employed to increase the Received 6 July 2015 piezoelectric constants for application in micro electromechanical systems. YxAl1ÀxN thin films were Revised 7 August 2015 synthesized with varying x up to 11.6% by reactive co-sputtering from elemental Al and Y targets. Ab initio Accepted 11 August 2015 density functional theory studies up to x = 50% yttrium in YxAl1ÀxN suggest increasing piezoelectric constants d33 and d31 with increasing yttrium content. Experimental measurements of d33 yield increasing values for increasing yttrium content though, remaining below the prediction from ab initio Keywords: calculations. Detailed X-ray diffraction and transmission electron microscopy studies prove that, Yttrium aluminum nitride although the thin films are highly c-axis oriented, their nucleation at the Si (100) substrates leads to Piezoelectric the formation of an amorphous interface region with increasing Y. d33 PFM Ó 2015 Acta Materialia Inc. Published by Elsevier Ltd. -
ET107, Dehydrated Alcohol, 200 Proof, Undenatured, USP
Scientific Documentation ET107, Dehydrated Alcohol, 200 Proof, Undenatured, USP Not appropriate for regulatory submission. Please visit www.spectrumchemical.com or contact Tech Services for the most up‐to‐date information contained in this information package. Spectrum Chemical Mfg Corp 769 Jersey Avenue New Brunswick, NJ 08901 Phone 732.214.1300 Ver4.05 16.October.2020 ET107, Dehydrated Alcohol, 200 Proof, Undenatured, USP Table of Contents Product Specification Certificate of Analysis Sample(s) Safety Data Sheet (SDS) Certification of Current Good Manufacturing Practices (cGMP) Manufacturing Process Flowchart Source Statement BSE/TSE Statement Allergen Statement EU Fragrance Allergen Statement GMO Statement Melamine Statement Nitrosamine Statement Animal Testing Statement Organic Compliance Statement Shelf Life Statement Other Chemicals Statement Elemental Impurities Statement Residual Solvents Statement General Label Information – Sample Label General Lot Numbering System Guidance Kosher Certificate Specification for Dehydrated Alcohol, 200 Proof, Undenatured, USP (ET107) Item Number ET107 Item Dehydrated Alcohol, 200 Proof, Undenatured, USP CAS Number 64-17-5 Molecular Formula C2H5OH Molecular Weight 46.07 MDL Number Synonyms Absolute Ethyl Alcohol ; Anhydrous Ethanol ; Ethanol ; Grain Derived Alcohol Test Specification Min Max ASSAY (by VOLUME) 99.5 % NOT MORE OPALESENT CLARITY OF SOLUTION THAN STANDARD NOT MORE INTENSE THAN COLOR OF SOLUTION STANDARD ACIDITY OR ALKALINITY SOLUTION IS PINK SPECIFIC GRAVITY @ 15.56oC 0.7962 UV ABSORPTION: 240 nm 0.40 250 - 260 nm 0.30 270 - 340 nm 0.10 ORGANIC IMPURITIES: METHANOL 200 μL/L ACETALDEHYDE AND ACETAL 10 μL/L BENZENE 2 μL/L SUM OF ALL OTHER IMPURITIES 300 μL/L LIMIT OF NONVOLATILE RESIDUE 2.5 mg ELEMENTAL IMPURITIES AS REPORTED IDENTIFICATION A 0.7962 SPECTRUM MATCHES IDENTIFICATION B REFERENCE IDENTIFICATION (C) LIMIT OF METHANOL 200 μL/L CERTIFIED KOSHER APPEARANCE EXPIRATION DATE DATE OF MANUFACTURE RESIDUAL SOLVENTS AS REPORTED CLASS 3 (solvent) / 1-PROPANOL . -
Lesson 3 Practice for Naming and Predicting Formulae of Compounds
Title: Lesson 3 Practice for Naming and Predicting formulae of Compounds Objectives: Become proficient at naming and predicting formulae of chemical compounds. Specific Learner Outcomes: SWAT: Explain, using the periodic table, how and why elements combine to form compounds in specific ratios Predict formulas and write names for ionic and molecular compounds and common acids (sulfuric, hydrochloric etc) Activities: Worksheets External Resources: Visions 244-255, 284-292 AWC 89-104 Nelson 73-88 «First_» «Last» Predicting Formulae for Compounds Remember the first step is to determine whether a compound is ionic or molecular! Ionic compounds have a metal and a nonmetal while molecular have two nonmetals. 1. calcium phosphide 21. potassium carbonate 2. cesium oxide 22. lead(IV) chloride 3. manganese(iv) oxide 23. tin(II) bromide 4. iron(II) sulfide 24. ammonium hydroxide 5. potassium permanganate 25. iron(II) hydroxide 6. silver chloride 26. carbon dioxide 7. copper(II) hydroxide 27. dinitrogen pentoxide 8. ammonium sulfide 28. silver oxide 9. nickel(II) bromide 29. aluminum nitride 10. iron(II) oxide 30. manganese(II) hydroxide 11. mercury(I) sulfate 31. ammonium carbonate 12. iron(III) oxide 32. aluminum oxide 13. magnesium phosphide 33. antimony(v) sulfide 14. zinc hydride 34. calcium phosphate 15. diphosphorous pentoxide 35. cesium carbonate 16. aluminum phosphate 36. silver chromate 17. copper(II) nitrate 37. magnesium sulphate 18. nitrogen dioxide 38. chromium(III) phosphide 19. phosphorus trichloride 39. cobalt(III) nitrate 20. sodium phosphide 40. zinc iodide 41. iron(II) fluoride 66. copper(II) iodide 42. nickel(II) selenide 67. silver nitride 43. lithium oxide 68. -
Theoretical Calculations on the Structural, Electronic and Optical
Theoretical calculations on the structural, electronic and optical properties of bulk silver nitrides Mohammed S. H. Suleiman1,2, ∗ and Daniel P. Joubert1, † 1School of Physics, University of the Witwatersrand, Johannesburg, South Africa. 2Department of Physics, Sudan University of Science and Technology, Khartoum, Sudan. (Dated: January 1, 2013) We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body pertur- bation theory. The equation of state (EOS), energy-optimized geometries, cohesive and formation energies, and bulk modulus and its pressure derivative of these three stoichiometries in a set of twenty different structures have been studied. Band diagrams and total and orbital-resolved density of states (DOS) of the most stable phases have been carefully examined. Within the random-phase approximation (RPA) to the dielectric tensor, the single-particle spectra of the quasi electrons and quasi holes were obtained via the GW approximation to the self-energy operator, and optical spec- tra were calculated. The results obtained were compared with experiment and with previously performed calculations. CONTENTS published works5. Due to its early discovery, copper ni- tride may now be considered as the most investigated 6 I. Introduction 1 among the late TMNs . On the other hand, the nitride of silver, the next el- II. Calculation Methods 2 ement to copper in group 11 of the periodic table, has 7,8 A. Stoichiometries and Crystal Structures 2 been known for more than two centuries . However, de- B. Electronic Relaxation Details 2 spite its earlier discovery, silver nitride may be the least theoretically studied solid in the late TMNs family. -
Study on the Formation and the Decomposition of Agn3 and A
Study on the formation and the decomposition of AgN3 and a hypothetical compound ReN3 by using density functional calculations. G. Soto. Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología Km 107 carretera Tijuana-Ensenada, Ensenada Baja California, México. Corresponding Author: G. Soto. CNyN-UNAM P.O. Box 439036, San Ysidro, CA 92143-9036, USA Tel: +52+646+1744602, Fax: +52+646+1744603 E-Mail: [email protected] Abstract We present a comparative study between ReN3 and AgN3 by using density functional theory. The ReN3 is a hypothetical compound proposed by us to interpret the Re to Re interplanar spacing of thin films grown by sputtering. Both, the AgN3 as the ReN3, are calculated as positive enthalpy compounds. The enthalpy might give a clue about the spontaneous decomposition of the solid form, but it cannot be interpreted as a restriction of its synthesizability. As from the calculated total-energy, we discuss the route for the formation of AgN3 starting from atomic species in aqueous solution. We propose that their synthesizability is conditioned by the energy of free nitrogen atoms, and the kinetics of reaction. We conclude that the intrinsic stability of a certain atomic arrangement depends only of the equilibrium of atomic forces, and not from the energy value associated with that structure. 1 1. Introduction Predicting new solids based solely on computer calculations is one of the main challenges of materials science. Achieving this would mean a giant step forward as it would save many hours of fruitless efforts. Although there has been significant progress[1], it is still early to sing praises. -
Prohibited and Restricted Chemical List
School Emergency Response Plan and Management Guide Prohibited and Restricted Chemical List PROHIBITED AND RESTRICTED CHEMICAL LIST Introduction After incidents of laboratory chemical contamination at several schools, DCPS, The American Association for the Advancement of Science (AAAS) and DC Fire and Emergency Management Services developed an aggressive program for chemical control to eliminate student and staff exposure to potential hazardous chemicals. Based upon this program, all principals are required to conduct a complete yearly inventory of all chemicals located at each school building to identify for the removal and disposal of any prohibited/banned chemicals. Prohibited chemicals are those that pose an inherent, immediate, and potentially life- threatening risk, injury, or impairment due to toxicity or other chemical properties to students, staff, or other occupants of the school. These chemicals are prohibited from use and/or storage at the school, and the school is prohibited from purchasing or accepting donations of such chemicals. Restricted chemicals are chemicals that are restricted by use and/or quantities. If restricted chemicals are present at the school, each storage location must be addressed in the school's written emergency plan. Also, plan maps must clearly denote the storage locations of these chemicals. Restricted chemicals—demonstration use only are a subclass in the Restricted chemicals list that are limited to instructor demonstration. Students may not participate in handling or preparation of restricted chemicals as part of a demonstration. If Restricted chemicals—demonstration use only are present at the school, each storage location must be addressed in the school's written emergency plan. Section 7: Appendices – October 2009 37 School Emergency Response Plan and Management Guide Prohibited and Restricted Chemical List Following is a table of chemicals that are Prohibited—banned, Restricted—academic curriculum use, and Restricted—demonstration use only. -
Develop and Characterization of Transparent Glass Matrix Composites
DEVELOPMENT AND CHARACTERIZATION OF TRANSPARENT GLASS MATRIX COMPOSITES Bo Pang A thesis submitted in fulfilment of the requirements of the degree of Doctor of Philosophy Imperial College London Department of Materials LONDON, 2011 Preface This thesis describes research carried out by the author in the Department of Materials of Imperial College during the period from January 2008 to January 2010, under the supervision of Dr. David McPhail and Prof. Aldo R. Boccaccini. No part of this work has been accepted or is being currently submitted for any other qualification in this college or elsewhere. Some of the results presented in this thesis have been published and presented in various journals and conferences. Journal publications B. Pang, D. McPhail, D.D. Jayaseelan, and A.R. Boccaccini, Development and Characterization of Transparent Glass Matrix Composites. Advances in Science and Technology, 2011. 71: p. 102-107. B. Pang, D. McPhail and A.R. Boccaccini, Glass Matrix Composites for Transparent Security Measures. Materials World, February 2011: p.20-22. Conference contributions Development and characterisation of transparent glass matrix composite. B. Pang, D. McPhail and A.R. Boccaccini. Oral presentation at the Annual Meeting of Society of Glass Technology, Murray Edwards College, Cambridge, UK. 6-10 September 2010. Development and characterisation of transparent glass matrix composite. B. Pang, D. McPhail and A.R. Boccaccini. Oral presentation at CIMTEC 2010 - 12th International Ceramics Congress, Montecatini Terme, Italy. 6-11 June 2010. 1 Abstract Glass matrix composites based on NextelTM alumina fibre reinforced borosilicate glass have been fabricated to improve their mechanical property and fracture toughness. In this work, a novel processing technique, which is called “sandwich” hot-pressing, has been used. -
Material Safety Data Sheet Ethyl Alcohol 200 Proof MSDS
Material Safety Data Sheet Ethyl alcohol 200 Proof MSDS Section 1: Chemical Product and Company Identification Product Name: Ethyl alcohol 200 Proof Contact Information: Catalog Codes: SLE2248, SLE1357 Sciencelab.com, Inc. 14025 Smith Rd. CAS#: 64-17-5 Houston, Texas 77396 US Sales: 1-800-901-7247 RTECS: KQ6300000 International Sales: 1-281-441-4400 TSCA: TSCA 8(b) inventory: Ethyl alcohol 200 Proof Order Online: ScienceLab.com CI#: Not applicable. CHEMTREC (24HR Emergency Telephone), call: 1-800-424-9300 Synonym: Ethanol; Absolute Ethanol; Alcohol; Ethanol 200 proof; Ethyl Alcohol, Anhydrous; Ethanol, undenatured; International CHEMTREC, call: 1-703-527-3887 Dehydrated Alcohol; Alcohol For non-emergency assistance, call: 1-281-441-4400 Chemical Name: Ethyl Alcohol Chemical Formula: CH3CH2OH Section 2: Composition and Information on Ingredients Composition: Name CAS # % by Weight Ethyl alcohol 200 Proof 64-17-5 100 Toxicological Data on Ingredients: Ethyl alcohol 200 Proof: ORAL (LD50): Acute: 7060 mg/kg [Rat]. 3450 mg/kg [Mouse]. VAPOR (LC50): Acute: 20000 ppm 8 hours [Rat]. 39000 mg/m 4 hours [Mouse]. Section 3: Hazards Identification Potential Acute Health Effects: Hazardous in case of skin contact (irritant), of eye contact (irritant), of inhalation. Slightly hazardous in case of skin contact (permeator), of ingestion. Potential Chronic Health Effects: Slightly hazardous in case of skin contact (sensitizer). CARCINOGENIC EFFECTS: A4 (Not classifiable for human or animal.) by ACGIH. MUTAGENIC EFFECTS: Mutagenic for mammalian somatic cells. Mutagenic for bacteria and/or yeast. TERATOGENIC EFFECTS: Classified PROVEN for human. DEVELOPMENTAL TOXICITY: Classified Development toxin [PROVEN]. Classified Reproductive system/toxin/female, Reproductive system/toxin/male [POSSIBLE]. -
First Principles Study on the Formation of Yttrium Nitride in Cubic and Hexagonal Phases
Manuscript including Title Page & Abstract First Principles Study on the Formation of Yttrium Nitride in Cubic and Hexagonal Phases G. Soto, M.G. Moreno-Armenta and A. Reyes-Serrato Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apartado Postal 356, Ensenada, Baja California. CP 22800, México. Abstract We have studied the formation of yttrium nitride in which the Y-atoms were arranged in two common close-packed stacking: The AB-stacking (hcp-symmetry) is the ground state of metallic yttrium; while the ABC-stacking (fcc-symmetry) is the ground state of yttrium nitride. Given the different symmetries between YN and Y, there must be a phase transition (hcp → fcc) as N is incorporated in the Y-lattice. By means of first principles calculations we have made a systematical investigation where N was gradually incorporated in octahedral interstices in AB and ABC stacking of Y. We report the heat of formation, bulk modulus, lattice parameter and electronic structure of the resultant nitrides. We found that both metal arrangements are physically achievable. Furthermore, for low nitrogen incorporation the two phases may coexist. However for high nitrogen concentration the cubic phases are favored by a 30 kJ mol-1 margi n. These results are important since fcc-YN is semiconducting and could be utilized as active layer in electronic devices. PACS: 71.15.Nc; 71.20.-b; 71.20.Be; 71.20.Lp; 71.20.Nr; 72.80.Ga Keywords: Yttrium nitride; Interstitial alloys; Transition metal nitrides; Ab initio; DFT; LAPW 1 Introduction The Transition (T) Metal (M) Nitrides (N) are valuable for several technological applications. -
Harrison School District Chemical Hygiene Plan
Harrison School District Chemical Hygiene Plan Updated & Approved by Mark Wilsey on 10-11-2019 Table of Contents Introduction and Overview .................................................................................................... 3 Section I: Annual Review ................................................................................................................ 3 Section II: Laboratory Hazardous Materials and Chemical Management .......................................... 3 Section II (a): Administrative Positions and Duties ......................................................................................... 3 Section III: Purchasing Procedures .................................................................................................. 4 Section IV: On-Site Hazardous Materials and Chemical Management ............................................... 5 Management of Chemicals .................................................................................................... 8 Acquisition of Chemicals ................................................................................................................. 8 General Rules and Procedures ........................................................................................................ 8 Inventory and Tracking ................................................................................................................... 9 Safety Data Sheets ........................................................................................................................