Browsing by Author "Ong, Shyue Ping"

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    First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary
    (APS, 2018-02) Yang, Shengfeng; Zhou, Naixie; Zheng, Hui; Ong, Shyue Ping; Luo, Jian; Mechanical Engineering, School of Engineering and Technology
    First-order interfacial phaselike transformations that break the mirror symmetry of the symmetric ∑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.