Yang, ShengfengZhou, NaixieZheng, HuiOng, Shyue PingLuo, Jian2018-11-012018-11-012018-02Yang, S., Zhou, N., Zheng, H., Ong, S. P., & Luo, J. (2018). First-Order Interfacial Transformations with a Critical Point: Breaking the Symmetry at a Symmetric Tilt Grain Boundary. Physical Review Letters, 120(8), 085702. https://doi.org/10.1103/PhysRevLett.120.085702https://hdl.handle.net/1805/17680First-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.enPublisher Policyphase transitionscritical phenomenainterface & surface thermodynamicsArticle