Effects of alloying elements on the cohesion of {101¯1} twin boundary from first-principles calculations

作者：Guoqiang Xi; Jing Zhang; Chao Fang

来源：Materials Letters, 2016, 182: 198-200.

• Metals and alloys
• Simulation and modeling
• Segregation
• Interfaces

First-principles calculations were performed to investigate the effect of segregated solutes on the cohesion of {101¯1} twin boundary. The twin boundary cohesion strengthening/embrittling tendency was evaluated, considering segregation ability of randomly distributed solutes into twin boundary and free surface. The most effective solutes were selected according to a “design map” based on the interaction between solutes and twin boundary. The results provided a basis for future investigations on tailoring mechanical behavior through solutes and the development of new high-performance Mg alloys.