Mechanical properties of solids: density functional theory ry - PowerPoint PPT Presentation

Jun 08, 2023 •108 likes •520 views

Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS Samara, Russia ver. 1.0 Early history ry Solids Solids Deformations Deformations Deformations Deformations Deformations Elastic

Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS Samara, Russia ver. 1.0
Early history ry
Solids
Solids
Deformations
Deformations
Deformations
Deformations
Deformations Elastic deformations Plastic deformations
Deformations Elastic deformations Plastic deformations
Deformations
Some math formulas
Some math formulas
Some math formulas
Some math formulas
Some math formulas
Some math formulas
Some math formulas
Bir irch-Murnaghan equation
Bir irch-Murnaghan equation
stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching
stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching
stress (σ) – strain (ε) relation stress - force per unit area strain - resulting compression/stretching
stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching
stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching 6 comp. 21 comp.
DFT calculations of elastic properties
VASP code & ela lastic constants INCAR KPOINTS POTCAR POSCAR
VASP code & ela lastic constants INCAR IBRION = 6 KPOINTS ISIF >= 3 POTCAR POSCAR POTIM = 0.015 +/- NFREE = Integer (usually 2 / 4 )
VASP code & ela lastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2 POTIM = A
VASP code & elastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 4
VASP code & ela lastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2
VASP code & ela lastic constants POTIM = 0.001÷0.015
VASP in input/output as an example
VASP in input/output as an example Al. LDA results Al. GGA results
Bulk & Shear moduli
Bulk & Shear moduli
Bulk & Shear moduli B(T) for Li VASP+PHONOPY
Bulk & Shear moduli
Some useful rela lations Newton-Laplace equation: Soft and fragile materials: Young's modulus: Correlations with melting point: Poisson's ratio: percentage of elastic anisotropy:
Thank you for attention

Download Presentation

Download Policy: The content available on the website is offered to you 'AS IS' for your personal information and use only. It cannot be commercialized, licensed, or distributed on other websites without prior consent from the author. To download a presentation, simply click this link. If you encounter any difficulties during the download process, it's possible that the publisher has removed the file from their server.

Recommend

Density Functional Theory Barry T Pickup Department of Chemistry University of Sheffield

Density Functional Theory Barry T Pickup Department of Chemistry University of Sheffield Density Functional Theory Over 90% of modern Quantum Chemistry calculations use some form of density functional methodology. Over 95% of band theory

496 views • 23 slides

The Local Density Approximation in Density Functional Theory Robert Seiringer IST Austria Based

The Local Density Approximation in Density Functional Theory Robert Seiringer IST Austria Based on joint work with Mathieu Lewin and Elliott Lieb: Journal de l Ecole polytechnique Math ematiques, Tome 5, 79116 (2018)

274 views • 12 slides

Scaling limits of density functional theory: cross-over from mean field theory to optimal

Scaling limits of density functional theory: cross-over from mean field theory to optimal transport Gero Friesecke TU Munich Conference on Nonlinearity, Transport, Physics, and Patterns Fields Institute, Toronto, Octobe 6, 2014 Organizers:

751 views • 38 slides

Density functional theory and optimal transportation with Coulomb cost. Codina Cotar (joint

Density functional theory and optimal transportation with Coulomb cost. Density functional theory and optimal transportation with Coulomb cost. Codina Cotar (joint works with G. Friesecke, C. Klueppelberg, C. Mendl and B. Pass) April 02, 2014

269 views • 25 slides

MTLE-6120: Advanced Electronic Properties of Materials Band theory of solids Contents:

1 MTLE-6120: Advanced Electronic Properties of Materials Band theory of solids Contents: Classical analogue: coupled oscillators 1D -crystal band structure Bloch theorem and wavefunctions Tight-binding and nearly-free limits

906 views • 62 slides

Introduction and Overview of the Reduced Density Matrix Functional Theory N. N. Lathiotakis

Connection to Hartree Fock RDMFT Functionals and Minimization Applications Introduction and Overview of the Reduced Density Matrix Functional Theory N. N. Lathiotakis Theoretical and Physical Chemistry Institute, National Hellenic Research

604 views • 43 slides

MTLE-6120: Advanced Electronic Properties of Materials Band theory of solids Reading: Kasap:

1 MTLE-6120: Advanced Electronic Properties of Materials Band theory of solids Reading: Kasap: 4.1 - 4.5 2 Crystals Periodic arrangement of atoms (ions: nuclei + core electrons) Previously: classical motion of electrons in crystal

809 views • 62 slides

A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory

A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory Calculations Andrea Defant, Costantino Tomasi and Ines Mancini Laboratorio di Chimica Bioorganica, Dipartimento di Fisica, Universit di Trento, via

611 views • 3 slides

Part II - Electronic Properties of Solids Lecture 12: The Electron Gas (Kittel Ch. 6) Physics

Part II - Electronic Properties of Solids Lecture 12: The Electron Gas (Kittel Ch. 6) Physics 460 F 2006 Lect 12 1 Outline Overview - role of electrons in solids The starting point for understanding electrons in solids is completely

748 views • 27 slides

Projector Augmented Wave based Kohn Sham Density Functional Theory in OpenAtom with N 2 log

Projector Augmented Wave based Kohn Sham Density Functional Theory in OpenAtom with N 2 log N scaling Qi Li 2 , Eric Bohm 2 , Raghavendra Kanakagiri 3 & Glenn J. Martyna 1 1. Pimpernel Science, Software and Information Technology, USA 2.

439 views • 23 slides

Recent activities in time-dependent density-functional theory Takashi Nakatsukasa Center for

Recent activities in time-dependent density-functional theory Takashi Nakatsukasa Center for Computational Sciences, University of Tsukuba and RIKEN Nishina Center Japan-China Symposium on Nuclear Physics (JCNP2015), Suita, Osaka, November

193 views • 16 slides

Time-dependent density functional theory From the basic equations to applications Miguel Marques

Time-dependent density functional theory From the basic equations to applications Miguel Marques Martin-Luther-University Halle-Wittenberg, Germany Aussois June 2015 Outline Why TDDFT? 1 Basic theorems 2 Runge-Gross theorem Kohn-Sham

617 views • 61 slides

I properties of free atoms, symmetry, Input: definition of material - temperature, pressure 1

Level Properties Methods Size Atomic positions and nuclear charges, 10 kB I properties of free atoms, symmetry, Input: definition of material - temperature, pressure 1 MB Total energy, electron density, potential, Density-functional

549 views • 32 slides

Gas, Liquid or Solid? UNIT 3 Day 11 What are we going to learn today? Properties of Solids

Vanden Bout/LaBrake/Crawford CH301 WHY IS EVERYTHING SO DIFFERENT? Gas, Liquid or Solid? UNIT 3 Day 11 What are we going to learn today? Properties of Solids Different Types Physical Properties Properties of Liquids based on

263 views • 12 slides

Density Functional Theory meets Bayesian Neural Networks: A New Paradigm in the Study of

Density Functional Theory meets Bayesian Neural Networks: A New Paradigm in the Study of Neutron Stars Jorge Piekarewicz - Florida State University Highlights of 2015 Welcome to JPhysG's 2015 highlights! Before you get to the articles,

502 views • 18 slides

Performance of Density Functional Theory codes on Cray XE6 Zhengji Zhao, and Nicholas Wright

Performance of Density Functional Theory codes on Cray XE6 Zhengji Zhao, and Nicholas Wright National Energy Research Scientific Computing Center Lawrence Berkeley National Laboratory Outline Motivation Introduction to DFT codes

593 views • 25 slides

and hyperuniformity in jammed solids Atsushi Ikeda Fukui Institute for Fundamental Chemistry,

Thermal fluctuations, mechanical response, and hyperuniformity in jammed solids Atsushi Ikeda Fukui Institute for Fundamental Chemistry, Kyoto University Atsushi Ikeda & Ludovic Berthier Phys. Rev. E 92, 012309 (2015) Jamming problem

487 views • 36 slides

Light Weight Deflectometer, Principles and Versability Content: 1. Introduction 2. Dynatest

1 Light Weight Deflectometer, Principles and Versability Content: 1. Introduction 2. Dynatest 3031 LWD 3. Field measurements 4. Conclusions NVF/BRA Symposium Oslo Feb. 13 and 14, 2008: Helge Mork, Light weight deflectometer (LWD) 2

893 views • 29 slides

Irradiation Creep in Graphite A Review Barry J Marsden The University of Manchester Stephen

Irradiation Creep in Graphite A Review Barry J Marsden The University of Manchester Stephen D Preston SERCO Assurance 1 Irradiation Creep in Graphite Due to fast neutron irradiation Significantly reduces stresses in nuclear

213 views • 19 slides

THROUGH-THICKNESS SHEAR MODULUS IDENTIFICATION FROM FULL-FIELD SURFACE MEASUREMENTS F. Pierron* 1

18 TH INTERNATIONAL CONFERENCE ON COMPOSITE MATERIALS THROUGH-THICKNESS SHEAR MODULUS IDENTIFICATION FROM FULL-FIELD SURFACE MEASUREMENTS F. Pierron* 1 Arts et Mtiers PartisTech, Chlons-en-Champagne, France, * Corresponding author (

370 views • 4 slides

Using Horizontal Well Drilling Data To Predict Key Rock Properties For Unconventional Wells In

Using Horizontal Well Drilling Data To Predict Key Rock Properties For Unconventional Wells In Canada And Optimize Hydraulic Fracturing Design September 17, 2014 Prasad Kerkar, Production Technologist, Shell Intl E&P Inc. Session:

406 views • 19 slides

Ramanujans Function Armin Straub 06-May 2007 Armin Straub Ramanujans Function

Introduction Modular Forms More Congruences for Fun Stuff Ramanujans Function Armin Straub 06-May 2007 Armin Straub Ramanujans Function Introduction Modular Forms More Congruences for Fun Stuff Outline Introduction The

1.3k views • 48 slides

S. Mangiafico 1 , C. Sauzat 1 , H. Di Benedetto 1 , S. Pouget 2 , F. Olard 2 , L. Planque 3 1

Influence of a recycling agent of vegetable origin on complex modulus and fatigue performances of bituminous mixtures produced with RAP S. Mangiafico 1 , C. Sauzat 1 , H. Di Benedetto 1 , S. Pouget 2 , F. Olard 2 , L. Planque 3 1 Univ. Lyon,

442 views • 15 slides

Frequency Analysis of a Cymbal Materials & Deformation and the effect it has on Frequency

Frequency Analysis of a Cymbal Materials & Deformation and the effect it has on Frequency Barnee Lloyd - 11828773 - DP238 - Finite Element Analysis - University of Brighton School of Computing, Engineering and Mathematics The (original)

572 views • 23 slides