First principles computer simulations of Li 10 GeP 2 S 12 and related lithium superionic conductors*
|
|
|
- Kory Rogers
- 5 years ago
- Views:
Transcription
1 First principles computer simulations of Li 10 GeP 2 S 12 and related lithium superionic conductors* N. A. W. Holzwarth Wake Forest University, Winston-Salem, NC, USA, Motivation and background information Structural optimization and energetic results Preliminary results on Li + migration mechanisms *Supported by NSF Grants DMR and DMR /27/2012 March 2012 APS 1
2 First principles computer simulations of Li 10 GeP 2 S 12 and related lithium superionic conductors* preliminary results N. A. W. Holzwarth Wake Forest University, Winston-Salem, NC, USA, Motivation and background information Structural optimization and energetic results Preliminary results on Li + migration mechanisms *Supported by NSF Grants DMR and DMR /27/2012 March 2012 APS 2
3 Motivation: Paper by N. Kayama, et. al in Nature Materials 10, (2011) 2/27/2012 March 2012 APS
4 Motivation: Paper by N. Kamaya, et. al in Nature Materials 10, (2011) R T LiPON 2/27/2012 March 2012 APS
5 Motivation: Paper by N. Kamaya, et. al in Nature Materials 10, (2011) Li 7 P S 11 R T 2/27/2012 March 2012 APS 5
6 Motivation: Paper by N. Kamaya, et. al in Nature Materials 10, (2011) Li 10 GeP 2 S 12 R T 2/27/2012 March 2012 APS 6
7 Other simulation studies on this material: Work by MIT group published in Dec dx.doi.org/ /cm200y Chem. Mater. 2012, 2, /27/2012 March 2012 APS 7
8 J. Electrochem. Soc. 12, (1977) 0.9 ev E A σ T = Ke E A / kt ½ Li SiO + ½ Li PO 0.5 ev 2/27/2012 March 2012 APS 8
9 1 Li GeS + Li PS 2/27/2012 March 2012 APS 9
10 Nature Materials 10, (2011) Li 10 1 GeP S Li 2 12 GeS + 2 Li PS Li 10 GeP 2 S 12 is a new material; not a solid solution of its constituents. 2/27/2012 March 2012 APS 10
11 Goals of computer simulations Study structural and chemical stability Compare Li 10 GeP 2 S 12 and Li 10 SiP 2 S 12 Investigate Li ion migration mechanisms Calculational methods used in this study: Calculations based on density functional theory with the local density approximation (LDA) using the Quantum Espresso and Abinit codes. USPP and PAW calculations compared Li ion migration energies estimated using the Nudged Elastic Band (NEB) method (Hinkleman et al J. Chem. Phys & 9978 (2000) using 2x2x1 supercell 2/27/2012 March 2012 APS 11
12 Constituents of Li 10 GeP 2 S 12 : α * - LiPS Pbcn H = 8.12 ev * β LiPS Pnma H = 8.28 ev * γ LiPS Pmn21 H = 8.6 ev S Li P Ge Li GeS Pnma H = ev ** *K. Homma et al, Solid State Ionics 182, 5-58 (2011) **M. Murayama et al, Solid State Ionics , (2002) 2/27/2012 March 2012 APS 12
13 Li 10 GeP 2 S 12 Space group P 2 /nmc (#17) (from experiment) c b a b S Li P Ge c a 2/27/2012 March 2012 APS 1
14 Lattice parameters a (Å) c (Å) Li 10 GeP 2 S 12 (exp*) Li 10 GeP 2 S 12 (Calc) Li 10 SiP 2 S 12 (Calc) *Kamaya et al, Nature Materials 10, (2011) Experimentally determined symmetry (fractional occupancy): Space group P 2 /nmc (#17) Optimized structure with full occupancy:* Space group P 2 mc (#105) ( x, y, z) ( y, x, z) *Determined using FINDSYM written by Stokes, Campbell, and Hatch at Brigham Young U. 2/27/2012 March 2012 APS 1
15 Experiment structure: Space group P 2 /nmc (#17) Atom g x y z Li(1) 16h Li(2) d Li() 8f Ge(1) d P(1) d Ge(2) 2b P(2) 2b S(1) 8g S(2) 8g S() 8g Calculated structure: Space group P 2 mc (#105)* Atom g x y z Li(1) 8f Li(2) 2a/2b Li() 8f Ge(1) 2b P(1) 2a P(2) 2c S(1) d/e S(2) d/e S() d/e *Wyckoff symbols for #105, coordinates in #17 convention. 2/27/2012 March 2012 APS 15
16 Decomposition reactions predicted on the basis of calculated enthalpies of formation (at zero temperature) Li + Li 10SiP2S12 2LiPS + LiSiS 10GeP2S 12 2LiPS LiGeS Li + Li 1SiPS 16 LiPS + LiSiS 1GePS 16 LiPS LiGeS H (ev) Preliminary results for formation enthalpies from zero-temperature simulations predict all of the compounds to be unstable with respect to their constituents. 2/27/2012 March 2012 APS 16
17 Possible Li ion vacancy migrations in Li 10 GeP 2 S 12 c a 2/27/2012 March 2012 APS 17
18 Possible Li ion vacancy migrations in Li 10 GeP 2 S /27/2012 March 2012 APS 18
19 Possible Li ion vacancy migrations in Li 10 GeP 2 S 12 1 Vacancy site energies (ev) /27/2012 March 2012 APS 19
20 Possible Li ion vacancy migrations in Li 10 GeP 2 S 12 & Li 10 SiP 2 S Preliminary NEB results for Li ion migration 2 Li 10 SiP 2 S 12 Li 10 GeP 2 S 12 2/27/2012 March 2012 APS 20
21 Summary of preliminary results and conclusions Found (meta) stable structures for both Li 10 GeP 2 S 12 and Li 10 SiP 2 S 12 ; ordered structure has space group P 2 mc instead of experimental structure with partial occupancies P 2 /nmc Both Li 10 GeP 2 S 12 and Li 10 SiP 2 S 12 are calculated to be unstable with respect to decomposition into constituents; implying that either there is a kinetic barrier favoring the new materials or there are other stabilizing mechanisms. Preliminary NEB results suggest E m = 0.5 ev for both materials vacancy migrations along the c-axis. Migration along the a-axis is ~0.2 ev higher for Li 10 SiP 2 S 12. Further work need to verify these preliminary results and to consider interstitial sites. 2/27/2012 March 2012 APS 21
First principles computer simulations of Li 10 GeP 2 S 12 and related lithium superionic conductors
First principles computer simulations of Li 10 GeP 2 S 12 and related lithium superionic conductors N. A. W. Holzwarth Department of Physics, Wake Forest University, Winston-Salem, NC, 27109, USA Introduction
Modeling Crystalline Electrolytes: Li 7 P 3 S 11 and Analogous Phosphates
Modeling Crystalline Electrolytes: Li 7 P S and Analogous Phosphates Wake Forest University February 27, 22 Why Study Thiophosphate Solid Electrolytes Many solid electrolytes have safety advantages over
*Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability.
First Principles Modeling of Electrolye Materials in All-Solid-State Batteries* N. A. W. Holzwarth** Department of Physics Wake Forest University, Winston-Salem, NC, USA, 27109 *Supported by NSF Grants
Serendipitous. *Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability.
Serendipitous ^ Design and synthesis of a crystalline LiPON electrolyte* N. A. W. Holzwarth** Department of Physics Wake Forest University, Winston-Salem, NC, USA, 27109 *Supported by NSF Grants DMR-0705239
Simulations of Li ion diffusion in the electrolyte material Li 3 PO 4
Simulations of Li ion diffusion in the electrolyte material Li 3 PO 4 a, b N. A. W. Holzwarth Wake Forest University, Winston-Salem, NC, USA Motivation Calculational methods Diffusion in crystalline material
*Supported by NSF Grant DMR and WFU s Center for Energy, Environment, and Sustainability.
Simulations of Idealized Solid Electrolytes for Solid State Battery Designs* N. A. W. Holzwarth** Department of Physics Wake Forest University, Winston-Salem, NC, USA, 27109 *Supported by NSF Grant DMR-1105485
Li ion migration in Li 3 PO 4 electrolytes: Effects of O vacancies and N substitutions. Winston-Salem, North Carolina 27106, USA
75 Downloaded 22 Dec 28 to 52.7.52.46. Redistribution subject to ECS license or copyright; see http://www.ecsdl.org/terms_use.jsp ECS Transactions, 3 (26) 75-82 (28).49/.35379 The Electrochemical Society
Li = 1.6, rc Sn = 2.3, and rc S = 1.7 in bohr units. The
: Simulations of Its Structure and Electrolyte Properties N. A. W. Holzwarth Department of Physics, Wake Forest University, Winston-Salem, NC 2719, USA First principles simulations show that the ground
Li 4 SnS 4 : Simulations of Its Structure and Electrolyte Properties
: Simulations of Its Structure and Electrolyte Properties N. A. W. Holzwarth Department of Physics, Wake Forest University, Winston-Salem, NC, USA Introduction Recently, there has been significant progress
Simulations of Li-ion migration in LiPON electrolytes
Simulations of Li-ion migration in LiPON electrolytes Yaojun Du and N. A. W. Holzwarth: Department of Physics, Wake Forest University, Winston-Salem, NC, USA Introduction The thin film solid electrolyte
Computational Study of ( ) and ( ) *
Computational Study of ( ) and ( ) * Jason Howard, advisor Natalie Holzwarth Department of Physics, Wake Forest University, Winston-Salem, NC USA Li Sn O S Li2SnO3 Li2SnS3 *Supported by NSF grants DMR-1105485
Surface structure and stability in Li 3 PS 4 and Li 3 PO 4 electrolytes from first principles
: Bulk Surface structure and stability in Li 3 PS 4 and Li 3 PO 4 electrolytes from first principles Wake Forest University APS March Meeting 2013 : Bulk Outline 1 Solid Electrolytes Li 3 PS 4 and Li 3
PS 4. Cl 2. Superionic Conductors Predicted from Silver. Thiophosphates using Efficiently Tiered Ab Initio. Molecular Dynamics Simulations
Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations Supporting Information Zhuoying
6. Computational Design of Energy-related Materials
6. Computational Design of Energy-related Materials Contents 6.1 Atomistic Simulation Methods for Energy Materials 6.2 ab initio design of photovoltaic materials 6.3 Solid Ion Conductors for Fuel Cells
Ab initio calculations of proton migration properties in Gd-doped BaCeO 3
Ab initio calculations of proton migration properties in Gd-doped BaCeO 3 Jessica Hermet 1,2, François Bottin 1, Grégory Geneste 1, Guilhem Dezanneau 2 1 CEA, DAM, DIF, F-91297 Arpajon, France 2 Laboratoire
Applications of the variable-composition structure prediction
Applications of the variable-composition structure prediction Chaohao Hu School of Materials Science and Engineering Guilin University of Electronic Technology August 7, 2013, GUET, China Contents Why
Van der Waals DFT Study of the Energetics of Alkali Metal Intercalation in Graphite
1 Van der Waals DFT Study of the Energetics of Alkali Metal Intercalation in Graphite Zhaohui Wang, Sverre M. Selbacħ and Tor Grande Department of Material Science and Engineering Trondheim, Nov. 29, 2013
Outline. Introduction: graphene. Adsorption on graphene: - Chemisorption - Physisorption. Summary
Outline Introduction: graphene Adsorption on graphene: - Chemisorption - Physisorption Summary 1 Electronic band structure: Electronic properties K Γ M v F = 10 6 ms -1 = c/300 massless Dirac particles!
Biographical Sketch: N. A. W. Holzwarth (updated 1/8/2017)
Biographical Sketch: N. A. W. Holzwarth (updated 1/8/2017) Address Mail: Wake Forest University, Department of Physics, Winston-Salem, NC 27109-7507 Email: natalie@wfu.edu Phone: (336)-758-5510 (Office)
F. Bianchini, H. Fjeelvåg and P. Vajeeston Department of Chemistry University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 17 First-principles study of structural stability and electro-chemical properties of
Correlating Transport and Structural Properties in Li1+xAlxGe2 x(po4)3 (LAGP) Prepared from Aqueous Solution
Supporting Information for Correlating Transport and Structural Properties in Li1+xAlxGe2 x(po4)3 (LAGP) Prepared from Aqueous Solution Manuel Weiss a, Dominik A. Weber a, Anatoliy Senyshyn b, Jürgen Janek
Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries
Asian Journal of Chemistry; Vol. 25, No. 10 (2013), 57395743 http://dx.doi.org/10.14233/ajchem.2013.oh78 Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries CHILHOON DOH 1,*,
Computer Modeling of Crystalline Electrolytes Lithium Thiophosphates and Phosphates
Computer Modeling of Crystalline Electrolytes thium Thiophosphates and hosphates N. D. Lepley and N. A. W. Holzwarth Department of hysics, Wake Forest University, Winston-alem, North Carolina 279, UA (Dated:
METHODOLOGY. Chemistry of Materials
pubs.acs.org/cm Tailoring Native Defects in LiFePO 4 : Insights from First-Principles Calculations Khang Hoang, and Michelle Johannes*, Center for Computational Materials Science, Naval Research Laboratory,
ELEMENTARY DIFFUSION PROCESSES IN AL-CU-ZN ALLOYS: AN AB INITIO STUDY
ELEMENTARY DIFFUSION PROCESSES IN AL-CU-ZN ALLOYS: AN AB INITIO STUDY S. GRABOWSKI AND P. ENTEL Theoretische Tieftemperaturphysik, Gerhard-Mercator-Universität Duisburg, 47048 Duisburg, Germany E-mail:
FIRST-PRINCIPLES INVESTIGATION OF ELECTRONIC PROPERTIES IN SODIUM-ION ELECTROLYTES FOR SOLID-STATE BATTERY MATERIALS LARRY E. RUSH JR.
FIRST-PRINCIPLES INVESTIGATION OF ELECTRONIC PROPERTIES IN SODIUM-ION ELECTROLYTES FOR SOLID-STATE BATTERY MATERIALS BY LARRY E. RUSH JR. A Thesis Submitted to the Graduate Faculty of WAKE FOREST UNIVERSITY
Yuan Ping 1,2,3*, Robert J. Nielsen 1,2, William A. Goddard III 1,2*
Supporting Information for the Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface Yuan Ping 1,2,3*, Robert J. Nielsen 1,2, William
EFFECTS OF STOICHIOMETRY ON POINT DEFECTS AND IMPURITIES IN GALLIUM NITRIDE
EFFECTS OF STOICHIOMETRY ON POINT DEFECTS AND IMPURITIES IN GALLIUM NITRIDE C. G. VAN DE WALLE AND J. E. NORTHRUP Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, CA 930, USA E-mail: vandewalle@parc.com
Citation. As Published Publisher. Version
Phase stability, electrochemical stability and ionic conductivity of the Li[subscript 10±1]MP[subscript 2]X[subscript 12] (M = Ge, Si, Sn, Al or P, and X = O, S or The MIT Faculty has made this article
A COMPUTATIONAL INVESTIGATION OF MIGRATION ENTHALPIES AND ELECTRONIC STRUCTURE IN SrFeO 3-δ
A COMPUTATIONAL INVESTIGATION OF MIGRATION ENTHALPIES AND ELECTRONIC STRUCTURE IN SrFeO 3-δ A. Predith and G. Ceder Massachusetts Institute of Technology Department of Materials Science and Engineering
ATOMISTIC MODELING OF BORON ACTIVATION AND DIFFUSION IN STRAINED SIGE
ATOMISTIC MODELING OF BORON ACTIVATION AND DIFFUSION IN STRAINED SIGE Scott T. Dunham,, Jakyoung Song, and Chihak Ahn Dept. of Electrical Engineering, Dept. of Physics University of Washington, Box 35500,
MIT Amorphous Materials
MIT 3.071 Amorphous Materials 10: Electrical and Transport Properties Juejun (JJ) Hu 1 After-class reading list Fundamentals of Inorganic Glasses Ch. 14, Ch. 16 Introduction to Glass Science and Technology
Mechanisms for the reconstructive phase transition between the B1 and B2 structure types in NaCl and PbS
Mechanisms for the reconstructive phase transition between the B1 and B2 structure types in NaCl and PbS Harold T. Stokes, 1 Dorian M. Hatch, 1 Jianjun Dong, 2 and James P. Lewis 1 1 Department of Physics
(This is a sample cover image for this issue. The actual cover is not yet available at this time.)
(This is a sample cover image for this issue. The actual cover is not yet available at this time.) This article appeared in a journal published by Elsevier. The attached copy is furnished to the author
Kinetic lattice Monte Carlo simulations of diffusion processes in Si and SiGe alloys
Kinetic lattice Monte Carlo simulations of diffusion processes in Si and SiGe alloys, Scott Dunham Department of Electrical Engineering Multiscale Modeling Hierarchy Configuration energies and transition
Order-disorder transition in the Cd-Ca cubic approximant
Mat. Res. Soc. Symp. Proc. Vol. 805 2004 Materials Research Society LL1.10.1 Order-disorder transition in the Cd-Ca cubic approximant M. Widom and M. Mihalkovič 1 Department of Physics, Carnegie Mellon
Selectivity in the initial C-H bond cleavage of n-butane on PdO(101)
Supporting Information for Selectivity in the initial C-H bond cleavage of n-butane on PdO(101) Can Hakanoglu (a), Feng Zhang (a), Abbin Antony (a), Aravind Asthagiri (b) and Jason F. Weaver (a) * (a)
DFT modeling of novel materials for hydrogen storage
DFT modeling of novel materials for hydrogen storage Tejs Vegge 1, J Voss 1,2, Q Shi 1, HS Jacobsen 1, JS Hummelshøj 1,2, AS Pedersen 1, JK Nørskov 2 1 Materials Research Department, Risø National Laboratory,
Two implementations of the Projector Augmented Wave (PAW) formalism
Introduction The tools available for detailed first-principles studies of materials have benefited enormously from the development of several international collaborations engaged in developing open source
and strong interlayer quantum confinement
Supporting Information GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement Yu Jing 1,3, Yandong Ma 1, Yafei Li 2, *, Thomas Heine 1,3 * 1 Wilhelm-Ostwald-Institute
First principles simulations of materials and processes in photocatalysis
First principles simulations of materials and processes in photocatalysis Work with: Annabella Selloni Department of Chemistry, Princeton University Ulrich Aschauer, Jia Chen, Hongzhi Cheng, Cristiana
Diffusion in multicomponent solids. Anton Van der Ven Department of Materials Science and Engineering University of Michigan Ann Arbor, MI
Diffusion in multicomponent solids nton Van der Ven Department of Materials Science and Engineering University of Michigan nn rbor, MI Coarse graining time Diffusion in a crystal Two levels of time coarse
Theoretical Design of Solid Electrolytes with Superb Ionic Conductivity: Alloying Effect
Theoretical Design of Solid Electrolytes with Superb Ionic Conductivity: Alloying Effect on Li + Transportation in Cubic Li 6 PA 5 X Chalcogenides Zhuo Wang, Min Jie Xuan, Hong Jie Xu, and Guosheng Shao
MO s in one-dimensional arrays of like orbitals
MO s in one-dimensional arrays of like orbitals There will be as many MO s as orbitals in the array. Every molecular orbital is characterized by a specific pattern of nodes, The lowest energy orbital will
Li ion diffusion mechanism in the crystalline electrolyte γ-li 3 PO 4
Li ion diffusion mechnism in the crystlline electrolyte γ-li 3 Yojun Du nd N. A. W. Holzwrth The structure of thin film bttery 3 Solid stte electrolyte could be mde very thin to overcome to the low ionconductivity.
Kinetics of Anatase Electrodes: The Role of Ordering, Anisotropy, and Shape Memory Effects
pubs.acs.org/cm Kinetics of Anatase Electrodes: The Role of Ordering, Anisotropy, and Shape Memory Effects Anna A. Belak, Yizhou Wang, and Anton Van der Ven* Department of Materials Science and Engineering,
Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP versus FCC
Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP versus FCC Jin-Xun Liu, Hai-Yan Su, Da-Peng Sun, Bing-Yan Zhang, and Wei-Xue Li* State Key Laboratory of Catalysis, Dalian Institute
A COMPARATIVE STUDY OF OXYGEN VACANCY MIGRATION PATHWAYS IN CRYSTALLINE POLYMORPHS OF SILICA
A COMPARATIVE STUDY OF OXYGEN VACANCY MIGRATION PATHWAYS IN CRYSTALLINE POLYMORPHS OF SILICA L. René Corrales Pacific Northwest National Laboratory Richland, WA 99352 Corresponding author: rene.corrales@pnl.gov
Pressure-induced decomposition of solid hydrogen sulfide
Pressure-induced decomposition of solid hydrogen sulfide Defang Duan, Xiaoli Huang, Fubo Tian, Da Li, Hongyu, Yu, Yunxian Liu, Yanbin Ma, Bingbing Liu, Tian Cui a) State Key Laboratory of Superhard Materials,
Projector-Augmented Wave Method:
Projector-Augmented Wave Method: An introduction Peter E. Blöchl Clausthal University of Technology Germany http://www.pt.tu-clausthal.de/atp/ 23. Juli 2003 Why PAW all-electron wave functions (EFG s,
research papers Theoretical determination of the structures of CaSiO 3 perovskites 1. Introduction Razvan Caracas* and Renata M.
Acta Crystallographica Section B Structural Science ISSN 0108-7681 Theoretical determination of the structures of CaSiO 3 perovskites Razvan Caracas* and Renata M. Wentzcovitch University of Minnesota,
SUPPLEMENTARY INFORMATION
ARTICLE NUMBER: 16030 DOI: 10.1038/NENERGY.2016.30 High power all-solid-state batteries using sulphide superionic conductors Yuki Kato 1,2,3 * Satoshi Hori, 2 Toshiya Saito, 1 Kota Suzuki, 2 Masaaki Hirayama,
Electrons, Holes, and Defect ionization
Electrons, Holes, and Defect ionization The process of forming intrinsic electron-hole pairs is excitation a cross the band gap ( formation energy ). intrinsic electronic reaction : null e + h When electrons
A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li M (M = Si, Ge, Sn) Alloys
pubs.acs.org/jpcc A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li M (M = Si, Ge, Sn) Alloys Chia-Yun Chou, Hyunwoo Kim, and Gyeong S. Hwang*,, Materials Science
Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces
Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces A. Höglund and S. Mirbt Department of Physics, Uppsala University, Box 530, SE-75121 Uppsala, Sweden
Title atoms in a graphite intercalation c. Citation PHYSICAL REVIEW B (2008), 78(21)
Title First-principles approach to chemic atoms in a graphite intercalation c Author(s) Toyoura, Kazuaki; Koyama, Yukinori; Oba, Fumiyasu; Tanaka, Isao Citation PHYSICAL REVIEW B (28), 78(21) Issue Date
Cation Ordering and Dielectric Properties of PMN-PSN Relaxors
Cation Ordering and Dielectric Properties of PMN-PSN Relaxors P. K. Davies, L. Farber, M. Valant *, and M. A. Akbas ** Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia,
Supporting Information for
Supporting Information for Tetragonal Li 10 GeP 2 S 12 and Li 7 GePS 8 exploring the Li ion dynamics in LGPS Li electrolytes Alexander Kuhn, a Viola Duppel a and Bettina V. Lotsch* a,b a Max Planck Institute
Atomistic Simulation of Nuclear Materials
BEAR Launch 2013 24 th June 2013 Atomistic Simulation of Nuclear Materials Dr Mark S D Read School of Chemistry Nuclear Education and Research Centre www.chem.bham.ac.uk Birmingham Centre for Nuclear Education
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration tapped in tungsten vacancy
Unique phenomena of tungsten associated with fusion reactor: uncertainties of stable hydrogen configuration tapped in tungsten vacancy Kyushu University Kazuhito Ohsawa Technical Meeting of the International
Solid State Ionics 284 (2016) Contents lists available at ScienceDirect. Solid State Ionics. journal homepage:
Solid State Ionics 284 (216) 61 7 Contents lists available at ScienceDirect Solid State Ionics journal homepage: www.elsevier.com/locate/ssi Structural and electrolyte properties of Li 4 P 2 S 6 Zachary
Supporting Information for
Supporting Information for Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites Lu Wang *,,, Hai Xiao, Tao Cheng, Youyong Li *,, William A. Goddard III
Ab Initio Study of the Mechanical, Electronic, Thermal and Optical Properties of Ge 2 Sb 2 Te 5
Ab Initio Study of the Mechanical, Electronic, Thermal and Optical Properties of Ge 2 Sb 2 Te 5 Odhiambo H. 1, Amolo G. 2, Makau N. 2, Othieno H. 1, and Oduor A. 1 1 Department of Physics, Maseno University,
Theoretische Festkörperphysik: Anwendungsbeispiel. (File Bsp_theofkp.pdf unter Vorlesung anklicken!
Theoretische Festkörperphysik: Anwendungsbeispiel (File Bsp_theofkp.pdf unter http://www.theorie2.physik.uni-erlangen.de Vorlesung anklicken!) Vorlesung, Erlangen. WS 2008/2009 First-principles calculations
Defect Ch em Ch istry 1
Defect Chemistry 1 What is a defect? Fundamental definition Any deviation from the perfect crystal lattice is a defect! Macroscopic defects like porosities and cracks have an overall negative influence
Key concepts in Density Functional Theory (II)
Kohn-Sham scheme and band structures European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Present Address: LPMCN Université
Ab initio study of the electronic band structure and phonon dispersion spectra of Silicon disulphide (SiP 2 ) and Silicon diarsenide (SiAs 2 )
American Journal of Engineering Research (AJER) e-issn: 2320-0847 p-issn : 2320-0936 Volume-6, Issue-12, pp-439-447 www.ajer.org Research Paper Open Access Ab initio study of the electronic band structure
Topics to discuss...
MME 467: Ceramics for Advanced Applications Lecture 18 Defects in Ceramics 2 Ref: Barsoum, Fundamentals of Ceramics, Ch6, McGraw-Hill, 2000 Prof. A. K. M. B. Rashid Department of MME, BUET, Dhaka Topics
Recent activities in TP C6:
Recent activities in TP C6: Adsorption, diffusion, and reaction at MoO 3 and V 2 O 5 substrate K. Hermann, M. Gruber, and X. Shi Theory Department, Fritz-Haber-Institut, Berlin Sfb 546 Workshop, Schmöckwitz,
Atomistic Simulations of Hydrogen Storage in Metal Hydrides and Nanoporous Sorbents
Atomistic Simulations of Hydrogen Storage in Metal Hydrides and Nanoporous Sorbents J. Karl Johnson 1,3, Sudhakar V. Alapati 2, Bing Dai 1, Jinchen Liu 1, David S. Sholl 2,3 1 University of Pittsburgh,
Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets
Pramana J. Phys. (8) 9:6 https://doi.org/.7/s-8-68-6 Indian Academy of Sciences Rapid communication: Permeability of hydrogen in two-dimensional graphene and hexagonal boron nitride sheets VARUN GUPTA,
First principles calculation on gettering mechanism of transition metals in Si crystal
The 5th International Symposium on Advanced Science and Technology of licon Materials (JSPS Symposium), Nov. 10-14, 2008, Kona, Hawaii, USA First principles calculation on gettering mechanism of transition
Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO 3-x
In the format provided by the authors and unedited. DOI: 10.1038/NMAT4810 Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO 3-x Hyung-Seok Kim, 1 John B. Cook, 2,3 Hao Lin, 1 Jesse
TiC 2 : A New Two Dimensional Sheet beyond MXenes
Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2015 Supplementary Information (SI) TiC 2 : A New Two Dimensional Sheet beyond MXenes Tianshan Zhao,
First-principles study of the formation and migration of native defects in NaAlH 4
First-principles study of the formation and migration of native defects in NaAlH 4 Gareth B. Wilson-Short, Anderson Janotti, Khang Hoang, Amra Peles,* and Chris G. Van de Walle Materials Department, University
Oxygen Diffusion Pathways in Brownmillerite SrCoO2.5: Influence of Structure and Chemical Potential Abstract Introduction
Oxygen Diffusion Pathways in Brownmillerite SrCoO 2.5 : Influence of Structure and Chemical Potential Chandrima Mitra, Tricia Meyer, Ho Nyung Lee, and Fernando A. Reboredo Materials Science and Technology
Restricted Spin Set Lattice Models A route to Topological Order
Restricted Spin Set Lattice Models A route to Topological Order R. Zach Lamberty with Stefanos Papanikolaou and Christopher L. Henley Supported by NSF grant DMR-1005466 and an NSF GRF APS March Meeting
ELEMENTARY BAND THEORY
ELEMENTARY BAND THEORY PHYSICIST Solid state band Valence band, VB Conduction band, CB Fermi energy, E F Bloch orbital, delocalized n-doping p-doping Band gap, E g Direct band gap Indirect band gap Phonon
Density functional theory calculations of atomic hydrogen adsorption on graphenes with vacancy defects
Density functional theory calculations of atomic hydrogen adsorption on graphenes with vacancy defects Shunfu Xu Institute of Architecture and Engineering, Weifang University of Science and Technology,
The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O 3 Complex Perovskites
The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O 3 Complex Perovskites M.M. Kuklja a, Yu. A. Mastrikov a,b, S.N. Rashkeev c, and E.A. Kotomin b,d a Materials Science and Engineering Department,
Title bismuth oxides( Dissertation_ 全文 )
Title First principles study on structure bismuth oxides( Dissertation_ 全文 ) Author(s) Matsumoto, Akifumi Citation Kyoto University ( 京都大学 ) Issue Date 2011-03-23 URL https://doi.org/10.14989/doctor.k16
DFT EXERCISES. FELIPE CERVANTES SODI January 2006
DFT EXERCISES FELIPE CERVANTES SODI January 2006 http://www.csanyi.net/wiki/space/dftexercises Dr. Gábor Csányi 1 Hydrogen atom Place a single H atom in the middle of a largish unit cell (start with a
Atomic configuration of boron pile-up at the Si/SiO 2 interface
Atomic configuration of boron pile-up at the Si/SiO 2 interface Masayuki Furuhashi, a) Tetsuya Hirose, Hiroshi Tsuji, Masayuki Tachi, and Kenji Taniguchi Department of Electronics and Information Systems,
Electronic-structure calculations at macroscopic scales
Electronic-structure calculations at macroscopic scales M. Ortiz California Institute of Technology In collaboration with: K. Bhattacharya, V. Gavini (Caltech), J. Knap (LLNL) BAMC, Bristol, March, 2007
arxiv: v1 [cond-mat.mtrl-sci] 8 Jun 2013
![arxiv: v1 [cond-mat.mtrl-sci] 8 Jun 2013](/thumbs/93/112433500.jpg "arxiv: v1 [cond-mat.mtrl-sci] 8 Jun 2013")
First-principles study of temperature-dependent diffusion coefficients for helium in α-ti Yong Lu, 1 Fawei Zheng, 1 and Ping Zhang 1,2, 1 LCP, Institute of Applied Physics and Computational Mathematics,
Calculation of thermal expansion coefficient of Fe3Al with the addition of transition metal elements Abstract Introduction Methodology
Calculation of thermal expansion coefficient of Fe Al with the addition of transition metal elements Tatiana Seletskaia, Leonid Muratov, Bernard Cooper, West Virginia University, Physics Departement, Hodges
Analysis of diffusion in solid state electrolytes through MD-simulations, improvement of the Li-ion conductivity in β-li 3 PS 4 as an example
Analysis of diffusion in solid state electrolytes through MD-simulations, improvement of the Li-ion conductivity in β-li 3 PS 4 as an example arxiv:1712.06962v1 [physics.chem-ph] 19 Dec 2017 Niek J.J.
Formation of CO precursors during char gasification with O 2,CO 2 and H 2 O
Fuel Processing Technology 77 78 (2002) 125 130 www.elsevier.com/locate/fuproc Formation of CO precursors during char gasification with O 2,CO 2 and H 2 O Alejandro Montoya a, *, Fanor Mondragón a, Thanh
5. Defects Thermal defects Planar defects Linear defects Point defects stochiometric compounds Schottky defects Anti-Schottky defects
5. Defects According to the third law of thermodynamics, only in 0[K] crystal's entropy can reach its minimum. As a consequence, if the temperature is higher than 0[K] there must be imperfections in the
Modeling the sputter deposition of thin film photovoltaics using long time scale dynamics techniques
Loughborough University Institutional Repository Modeling the sputter deposition of thin film photovoltaics using long time scale dynamics techniques This item was submitted to Loughborough University's
Topic 2.1 ENERGETICS. Measuring and Calculating Enthalpy Changes Mean Bond Dissociation Enthalpies Hess Law
Topic 2.1 ENERGETICS Measuring and Calculating Enthalpy Changes Mean Bond Dissociation Enthalpies ess Law 1. Exothermic and endothermic reactions ENTALPY CANGES When a chemical reaction takes place, the
Design of Efficient Catalysts with Double Transition Metal. Atoms on C 2 N Layer
Supporting Information Design of Efficient Catalysts with Double Transition Metal Atoms on C 2 N Layer Xiyu Li, 1, Wenhui Zhong, 2, Peng Cui, 1 Jun Li, 1 Jun Jiang 1, * 1 Hefei National Laboratory for
Energy Barriers for the Morphological Evolution and Coarsening of Faceted Crystals
Energy Barriers for the Morphological Evolution and Coarsening of Faceted Crystals G. S. Rohrer and W. W. Mullins Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh,
Materials Chemistry A
Journal of Materials Chemistry A PAPER Cite this: J. Mater. Chem. A, 2015,3, 8002 Received 22nd December 2014 Accepted 4th March 2015 DOI: 10.1039/c4ta07062c www.rsc.org/materialsa View Journal View Issue
Charles A. Weatherford, + Kalayu G. Belay + and Gennady L. Gutsev *
Charles A. Weatherford, + Kalayu G. Belay + and Gennady L. Gutsev * Department of Physics and Center for Plasma Science and Technology Florida A&M University Tallahassee, Florida 32307 SPONSORS: + NSF
Examples of Defects in Solids from ESPRESSO
Examples of Defects in Solids from ESPRESSO Alessandra Satta SLACS-INFMCNR Sardinian LAboratory for Computational Materials Science Hands-on Tutorial on the Quantum-ESPRESSO Package Cagliari, September
for Magnesium-Ion Batteries
[Supporting Information] Cointercalation of Mg 2+ Ions into Graphite for Magnesium-Ion Batteries Dong Min Kim, Sung Chul Jung, Seongmin Ha, Youngjin Kim, Yuwon Park, Ji Heon Ryu ǂ, Young Kyu Han*,, Kyu
Structural Evolution Induced by Interfacial Lattice Mismatch in Self-Organized YBa 2 Cu 3 O 7- Nanocomposite Film
Structural Evolution Induced by Interfacial Lattice Mismatch in Self-Organized YBa 2 Cu 3 O 7- Nanocomposite Film Tomoya Horide, Fumitake Kametani, Satoru Yoshioka, Takanori Kitamura, Kaname Matsumoto
MECH 6661 lecture 9/1 Dr. M. Medraj Mech. Eng. Dept. - Concordia University
Thermodynamic Models Multicomponent Systems Outline Thermodynamic Models Regular Solution Models Sublattice Model Associated Solutions Cluster Variation Model Quasichemical Model Cluster Expansion Model
plane in a cubic unit cell. Clearly label the axes. (b) Draw two directions in the ( 112)
Midterm Examination - Thursday, February 5, 8:00 9:5 AM Place all answers in a 8.5" x " Bluebook Allowed:, double-sided 8.5" x " page of notes must return with exam. Required: Picture ID when returning