On the effect of supercell size and strain localization in computational tensile tests

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F20%3APU136718" target="_blank" >RIV/00216305:26620/20:PU136718 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-651X/ab9f83" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-651X/ab9f83</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-651X/ab9f83" target="_blank" >10.1088/1361-651X/ab9f83</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the effect of supercell size and strain localization in computational tensile tests

Popis výsledku v původním jazyce

Atomistic simulations of tensile test are often employed in studies of cleavage or decohesion of crystals and interfaces. However, the particular numerical implementation differ from model to model. Each individual model is characterized not only by a particular computational procedure but also by different loading conditions and the way the crystal breaks. Therefore, calculated values of strength can substantially differ and the particular choice of the model affects the predictions made. This paper is intended to illustrate differences in computational models and their results. Particular attention is paid to differences in computed values of fracture stress and its dependence on the size of computational supercell. It is shown that the fracture stress computed in models considering uniform stress distribution does not depend on the supercell size. On the other hand, the fracture stress decreases with increasing supercell size in models with localized strain.

Název v anglickém jazyce

On the effect of supercell size and strain localization in computational tensile tests

Popis výsledku anglicky

Atomistic simulations of tensile test are often employed in studies of cleavage or decohesion of crystals and interfaces. However, the particular numerical implementation differ from model to model. Each individual model is characterized not only by a particular computational procedure but also by different loading conditions and the way the crystal breaks. Therefore, calculated values of strength can substantially differ and the particular choice of the model affects the predictions made. This paper is intended to illustrate differences in computational models and their results. Particular attention is paid to differences in computed values of fracture stress and its dependence on the size of computational supercell. It is shown that the fracture stress computed in models considering uniform stress distribution does not depend on the supercell size. On the other hand, the fracture stress decreases with increasing supercell size in models with localized strain.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

ISSN

0965-0393

e-ISSN

1361-651X

Svazek periodika

28

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

„065011-1“-„065011-10“

Kód UT WoS článku

000556797600001

EID výsledku v databázi Scopus

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