The point defects occupancy rule of V atoms into Ni3Al alloy

摘要：

By using the first-principles, electronic structure and point defects occupancy rule of Ni3Al alloy were studied. The approximate computation method of Ni3Al alloy was selected by comparing experimental results with the computation. The lattice constant, the formation enthalpy, cohesive energy and density of states of the supercell were computed. The results showed that: anti-site defect formation enthalpies were less than vacancy defects in Ni3Al alloy, NiAl was the most important anti-site defects in Ni3Al alloy. The alloy phase formed by V atoms into Ni3Al alloy system could play a role of strengthen, the Al sites were the most likely formation of defects in the Ni3Al alloy.

作者: ZHAO Yu-hui HUANG Zhi-wei NIU Xiao-feng

作者单位: College of Materials Science and Engineering, North University of China, Taiyuan, China

会议类型: 国际会议

会议名称: The 6th International Conference on Physical and Numerical Simulation of Materials Processing(第六届材料与热加工物理模拟及数值模拟国际学术会议 ICPNS 2010)

会议地点: 桂林

会议语种:英文

页码: 1-10

在线出版日期: 2010-11-16（万方平台首次上网日期，不代表论文的发表时间）