Atomistic approaches to cleavage of interfaces

Atomistic approaches to cleavage of interfaces

WoS Article

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.

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.

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

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

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

2019

06.03.2019

0965-0393

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

27

3

United Kingdom of Great Britain and Northern Ireland

035007-1

035007-20

20

https://iopscience.iop.org/article/10.1088/1361-651X/ab0293

http://hdl.handle.net/