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

Shengfeng Yang; Naixie Zhou; Hui Zheng; Shyue Ping Ong; Jian Luo

doi:10.1103/PhysRevLett.120.085702

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

Phys Rev Lett. 2018 Feb 23;120(8):085702. doi: 10.1103/PhysRevLett.120.085702.

Authors

Shengfeng Yang¹, Naixie Zhou¹, Hui Zheng¹, Shyue Ping Ong¹, Jian Luo¹

Affiliation

¹ Department of NanoEngineering, University of California, San Diego, La Jolla, California 92093, USA.

PMID: 29543024
DOI: 10.1103/PhysRevLett.120.085702

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 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.