Microscopic phase field study on the site preference of Al in Ni3V: coordination geometry effect

被引：1
|
作者：
Zhang Ming-Yi [1 ]
Chen Zheng [1 ]
Fan Xiao-Li [1 ]
Wang Yong-Xin [1 ]
Lu Yan-Li [1 ]
机构：
[1] NW Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi Provinc, Peoples R China
来源：
MATERIALS MODELING, SIMULATION, AND CHARACTERIZATION | 2011年 / 689卷
关键词：
site occupation; coordination geometry; microscopic phase-field model; Ni3V (DO22); ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; LAVES PHASE; STABILITY; SYSTEM; 1ST-PRINCIPLES; SIMULATION; OCCUPANCY; ADDITIONS; ELEMENTS;
D O I：
10.4028/www.scientific.net/MSF.689.149
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The site occupation behavior of Al in Ni3V phase with a DO22 structure in Ni75AlxV25-x alloy was studied using the microscopic phase-field model which is based on the microscopic diffusion equations. Attribute to the coordination geometry effects, the concentration of Al are non-equal on the two non-equivalent Ni sites, and Al prefers to occupy the Ni-I sites. However, the Al does not prefer to occupy both of the two Ni sites, because the Al concentration on V site is intermediately between that on Ni-I and Ni-II site. The calculated ordering energies suggest that the site preference of alloying elements are all energetic favorable.
引用
收藏
页码：149 / 153
页数：5
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