First-order interfacial transformations with a critical point: breaking the symmetry at a symmetric tilt grain boundary

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.

Recommended citation: S. Yang, N. Zhou, H. Zheng, S. Ong, J. Luo "First-order interfacial transformations with a critical point: breaking the symmetry at a symmetric tilt grain boundary. " Physical Review Letters. 2018: 120, 085702. https://doi.org/10.1063/5.0177062