First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary

被引：54

作者：

Yang, Shengfeng ^{[1
]}

Zhou, Naixie ^{[1
]}

Zheng, Hui ^{[1
]}

Ong, Shyue Ping

Luo, Jian ^{[1
]}

机构：

[1] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA

来源：

PHYSICAL REVIEW LETTERS | 2018年 / 120卷 / 08期

关键词：

NICKEL-DOPED TUNGSTEN; MULTICOMPONENT ALLOYS; LAYERING TRANSITIONS; MOLECULAR-DYNAMICS; GENETIC ALGORITHM; SEGREGATION; COMPLEXIONS; FILMS; EMBRITTLEMENT; MULTILAYERS;

D O I：

10.1103/PhysRevLett.120.085702

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-order interfacial phaselike transformations that break the mirror symmetry of the symmetric Sigma(5) (210) tilt grain boundary (GB) are discovered by combining a modified genetic algorithm with hybrid Monte Carlo and molecular dynamics simulations. Density functional theory calculations confirm this prediction. This first-order coupled structural and adsorption transformation, which produces two variants of asymmetric bilayers, vanishes at an interfacial critical point. A GB complexion (phase) diagram is constructed via semigrand canonical ensemble atomistic simulations for the first time.

引用

页数：6

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