Atomistic approaches to cleavage of interfaces
Atomistic approaches to cleavage of interfaces
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DOI：
10.1088/1361-651x/ab0293
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发表时间：
2019-04-01
影响因子：
1.8
通讯作者：
Sob, Mojmir
中科院分区：
文献类型：
--
作者：
Cerny, Miroslav;Sestak, Petr;Sob, Mojmir
采用第一原理拉伸试验的四种不同模型（对应于不同的负载条件）来确定多个界面的内聚力和强度，即两种面心立方金属（Ni/Ag和Ni/Cu）的相干界面和面心立方镍（清洁和硫装饰）中对称倾斜的Sigma 5(210)晶界。本研究的目的是比较所选的拉伸试验模型，并批判性地讨论它们的优点和局限性。特别关注他们的预测差异、识别研究系统中最薄弱环节的能力以及计算数据的超单元大小收敛性。选择合适的模型可能是计算机辅助设计具有多层系统等接口的先进材料的关键点。
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.