Atomistic approaches to cleavage of interfaces

0509670 - ÚFM 2020 RIV GB eng J - Článek v odborném periodiku
Černý, Miroslav - Šesták, Petr - Řehák, Petr - Všianská, Monika - Šob, Mojmír
Atomistic approaches to cleavage of interfaces.
Modelling and Simulation in Materials Science and Engineering. Roč. 27, č. 3 (2019), č. článku 035007. ISSN 0965-0393. E-ISSN 1361-651X
Grant CEP: GA ČR(CZ) GA16-24711S
Institucionální podpora: RVO:68081723
Klíčová slova: grain-boundary decohesion * ab-initio * segregation * 1st-principles * embrittlement * fracture * nickel * ni * tensile tests * interfaces * ab initio calculations * cohesion
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 1.874, rok: 2019
Způsob publikování: Omezený přístup
https://iopscience.iop.org/article/10.1088/1361-651X/ab0293

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.
Trvalý link: http://hdl.handle.net/11104/0300364