Atomistic approaches to cleavage of interfaces

J 2019

Atomistic approaches to cleavage of interfaces

ČERNÝ, Miroslav; Petr ŠESTÁK; Petr ŘEHÁK; Monika VŠIANSKÁ; Mojmír ŠOB et al.

Základní údaje

Originální název

Atomistic approaches to cleavage of interfaces

Autoři

ČERNÝ, Miroslav; Petr ŠESTÁK; Petr ŘEHÁK; Monika VŠIANSKÁ a Mojmír ŠOB

Vydání

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, BRISTOL, UK, IOP PUBLISHING LTD, 2019, 0965-0393

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.874

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/19:00113336

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

tensile tests; interfaces; ab initio calculations; cohesion

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 3. 2020 09:45, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

Four different models (corresponding to different loading conditions) of first principles tensile tests are employed to determine cohesion and strength of several interfaces, namely coherent interfaces of two fcc metals (Ni/Ag and Ni/Cu) and symmetrical tilted Sigma 5(210) grain boundary in fcc nickel (clean as well as sulfur-decorated). The purpose of this study is to compare the selected models of tensile tests and to critically discuss their advantages and limitations. Particular attention is paid to differences in their predictions, their ability to identify the weakest link in the studied system and the supercell-size convergence of the computed data. Selection of an appropriate model can be the crucial point in a computer assisted design of advanced materials with interfaces such as multilayered systems.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

ČERNÝ, Miroslav; Petr ŠESTÁK; Petr ŘEHÁK; Monika VŠIANSKÁ a Mojmír ŠOB. Atomistic approaches to cleavage of interfaces. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL, UK: IOP PUBLISHING LTD, 2019, roč. 27, č. 3, s. 1-20. ISSN 0965-0393. Dostupné z: https://doi.org/10.1088/1361-651X/ab0293.

@article{1638216,
   author = {Černý, Miroslav and Šesták, Petr and Řehák, Petr and Všianská, Monika and Šob, Mojmír},
   article_location = {BRISTOL, UK},
   article_number = {3},
   doi = {https://doi.org/10.1088/1361-651X/ab0293},
   keywords = {tensile tests; interfaces; ab initio calculations; cohesion},
   language = {eng},
   issn = {0965-0393},
   journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING},
   title = {Atomistic approaches to cleavage of interfaces},
   url = {https://iopscience.iop.org/article/10.1088/1361-651X/ab0293},
   volume = {27},
   year = {2019}
}

TY  - JOUR
ID  - 1638216
AU  - Černý, Miroslav - Šesták, Petr - Řehák, Petr - Všianská, Monika - Šob, Mojmír
PY  - 2019
TI  - Atomistic approaches to cleavage of interfaces
JF  - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
VL  - 27
IS  - 3
SP  - 1-20
EP  - 1-20
PB  - IOP PUBLISHING LTD
SN  - 09650393
KW  - tensile tests
KW  - interfaces
KW  - ab initio calculations
KW  - cohesion
UR  - https://iopscience.iop.org/article/10.1088/1361-651X/ab0293
L2  - https://iopscience.iop.org/article/10.1088/1361-651X/ab0293
N2  - Four different models (corresponding to different loading conditions) of first principles tensile tests are employed to determine cohesion and strength of several interfaces, namely coherent interfaces of two fcc metals (Ni/Ag and Ni/Cu) and symmetrical tilted Sigma 5(210) grain boundary in fcc nickel (clean as well as sulfur-decorated). The purpose of this study is to compare the selected models of tensile tests and to critically discuss their advantages and limitations. Particular attention is paid to differences in their predictions, their ability to identify the weakest link in the studied system and the supercell-size convergence of the computed data. Selection of an appropriate model can be the crucial point in a computer assisted design of advanced materials with interfaces such as multilayered systems.
ER  -

ČERNÝ, Miroslav; Petr ŠESTÁK; Petr ŘEHÁK; Monika VŠIANSKÁ a Mojmír ŠOB. Atomistic approaches to cleavage of interfaces. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL, UK: IOP PUBLISHING LTD, 2019, roč.~27, č.~3, s.~1-20. ISSN~0965-0393. Dostupné z: https://doi.org/10.1088/1361-651X/ab0293.

Přehled o publikaci