Microscopic Phase Field Study on the Site Preference of Al in Ni3V: Coordination Geometry Effect
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 NiⅠ 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 NiⅠ and NiⅡ site. The calculated ordering energies suggest that the site preference of alloying elements are all energetic favorable.
Enhou Han, Guanghong Lu and Xiaolin Shu
M. Y. Zhang et al., "Microscopic Phase Field Study on the Site Preference of Al in Ni3V: Coordination Geometry Effect", Materials Science Forum, Vol. 689, pp. 149-153, 2011