On the effect of supercell size and strain localization in computational tensile tests
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
On the effect of supercell size and strain localization in computational tensile tests
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
ISSN
0965-0393
e-ISSN
1361-651X
Volume of the periodical
28
Issue of the periodical within the volume
6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
„065011-1“-„065011-10“
UT code for WoS article
000556797600001
EID of the result in the Scopus database
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