Atomistic approaches to cleavage of interfaces. (6th March 2019)

• Record Type: Journal Article
• Authors: Černý, Miroslav; Šesták, Petr; Řehák, Petr; Všianská, Monika; Šob, Mojmír
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 27:Number 3(2019)
• Publication Date: 2019-03-06
• Subjects: tensile tests -- interfaces -- ab initio calculations -- cohesion; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/ab0293
• Languages: English
• ISSNs: 0965-0393

Abstract

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 symmetrical tilted Σ5(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.