期刊
PHYSICAL REVIEW LETTERS
卷 120, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.120.085702
关键词
-
资金
- Vannevar Bush Faculty Fellowship - Basic Research Office of the Assistant Secretary of Defense for Research and Engineering
- Office of Naval Research [N00014-16-1-2569]
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.
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