Ab initio calculations of mechanical properties: Methods and applications

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00081237" target="_blank" >RIV/00216224:14740/15:00081237 - isvavai.cz</a>

Alternative codes found

RIV/68081723:_____/15:00449957 RIV/00216305:26620/15:PU114052

Result on the web

<a href="http://ac.els-cdn.com/S0079642515000341/1-s2.0-S0079642515000341-main.pdf?_tid=7c20665c-9411-11e5-9bff-00000aacb362&acdnat=1448524032_52702062e3a05e3a62086dcca83782b0" target="_blank" >http://ac.els-cdn.com/S0079642515000341/1-s2.0-S0079642515000341-main.pdf?_tid=7c20665c-9411-11e5-9bff-00000aacb362&acdnat=1448524032_52702062e3a05e3a62086dcca83782b0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.pmatsci.2015.04.001" target="_blank" >10.1016/j.pmatsci.2015.04.001</a>

Result language

angličtina

Original language name

Ab initio calculations of mechanical properties: Methods and applications

Original language description

This article attempts to critically review a rather extended field of ab initio calculations of mechanical properties of materials. After a brief description of the density functional theory and other approximations utilized in a majority of ab initio calculations, methods for predictions of elastic constants and moduli are presented. A relatively large space is devoted to computations of theoretical strength under various loading conditions. First we focus on results for perfect crystals and make an overview of advanced approaches to crystal stability. As case studies, elastic stability conditions defined according to both the adopted definition of elastic coefficients and the kind of applied loading are shown for isotropic tensile loading of molybdenum crystal and a model of microscopic deformation is illustrated for a soft phonon found in the dynamic stability analysis of isotropic loading of platinum crystal.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Progress in Materials Science

ISSN

0079-6425

e-ISSN

—

Volume of the periodical

73

Issue of the periodical within the volume

august

Country of publishing house

GB - UNITED KINGDOM

Number of pages

32

Pages from-to

127-158

UT code for WoS article

000356736000003

EID of the result in the Scopus database

—