Publication detail

Atomistic approaches to cleavage of interfaces

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

English title

Atomistic approaches to cleavage of interfaces

Type

journal article in Web of Science

Language

en

Original abstract

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.

English abstract

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.

Keywords in English

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

Released

06.03.2019

ISSN

0965-0393

Volume

27

Number

3

Pages from–to

035007-1–035007-20

Pages count

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"
}