Abstract
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 MonteCarlo 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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