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

SF Yang and NX Zhou and H Zheng and SP Ong and J Luo, PHYSICAL REVIEW LETTERS, 120, 085702 (2018).

DOI: 10.1103/PhysRevLett.120.085702

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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