First-order grain boundary transformations in Au-doped Si: Hybrid Monte Carlo and molecular dynamics simulations verified by first-principles calculations. (1st January 2019)

• Record Type: Journal Article
• Authors: Hu, Chongze; Luo, Jian
• Is Part Of: Scripta materialia. Number 158(2019)
• Page Start: 11
• Page End: 15
• Publication Date: 2019-01-01
• Subjects: First-order interfacial transformation -- Grain boundary phase diagram -- Semi-grand canonical ensemble -- Hybrid Monte Carlo and molecular dynamics simulation -- First-principles calculation; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2018.08.017
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: Hybrid Monte Carlo and molecular dynamics simulations (hybrid MC/MD) reveal the occurrence of first-order phase-like adsorption transformations in Au-doped Si twist grain boundary (GB) at low temperatures, which become continuous at high temperatures above a GB critical point. The predicted first-order GB transformations from nominally "clean" GBs to bilayer adsorption of Au are supported by a prior experiment. The hexagonal Au adsorption pattern predicted by the hybrid MC/MD simulation is further verified by first-principles calculations. Differential charge density maps indicate that strong charge transfer at the Au-doped Si GB. A GB complexion (interfacial phase) diagram is computed. Graphical abstract: Unlabelled Image