First Principles Calculation of Diffusion Behavior in High Entropy Alloys

• 作 者: LiaoMingqing[1]LaiZhonghong[2]ZhuJingchuan[1]LiuYong[1]
• 机 构: The National Key Laboratory for Precision Hot Forming of Metals,Harbin Institute of Technology,Harbi
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年期

　　Sluggish diffusion is very important in high entropy alloys,especially in elevated temperature application.However,the diffusion behavior is difficult in high entropy alloys owing to multi-components.But the first principles calculation provide a useful tool to study it.In this paper,the self-diffusion behavior of different elements in TiVZrNb high entropy alloy was studied by first principles calculation using CASTEP module of Materials Studio.The results show that the barrier in TiVZrNb is main caused by forming vacancy.And the atoms diffuse along [111] direction is more easily than [100] direction when there is only one vacancy.And the diffuse coefficient of different elements in TiVZrNb alloy is Zr>Nb>V>Ti,and the result was confirmed qualitative by anneal experiment.