Detail publikace

Atomistic approaches to cleavage of interfaces

ČERNÝ, M. ŠESTÁK, P. ŘEHÁK, P. VŠIANSKÁ, M. ŠOB, M.

Anglický název

Atomistic approaches to cleavage of interfaces

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

en

Originální abstrakt

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 symmetrically tilted Sigma5(210) grain boundary in fcc nickel (clean as well as sulphur decorated). The purpose of this study is to compare the selected models of tensile tests and to critically discuss their advantages and limitations. A 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.

Anglický abstrakt

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 symmetrically tilted Sigma5(210) grain boundary in fcc nickel (clean as well as sulphur decorated). The purpose of this study is to compare the selected models of tensile tests and to critically discuss their advantages and limitations. A 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.

Klíčová slova anglicky

tensile tests; interfaces; supercell-size convergence; ab initio calculations

Vydáno

06.03.2019

ISSN

0965-0393

Ročník

27

Číslo

3

Strany od–do

035007-1–035007-20

Počet stran

20

BIBTEX


@article{BUT155279,
  author="Miroslav {Černý} and Petr {Šesták} and Petr {Řehák} and Monika {Všianská} and Mojmír {Šob},
  title="Atomistic approaches to cleavage of interfaces",
  year="2019",
  volume="27",
  number="3",
  month="March",
  pages="035007-1--035007-20",
  issn="0965-0393"
}