The cluster variation method (CVM) has been widely used for solving many problems of phase equilibrium in metals and alloys. In the present study, we extend the original CVM so as to perform the calculations of the energy and profile of antiphase boundaries in the intermetallic compounds such as Ni-Al-X systems (X is chosen to be Fe). We calculate the site preference of ternary elements in the relaxed (111) APB region forLl2-type Ni3Al(X) alloys, based on the tetrahedron approximation of CVM. We have found that the peak of the calculated (111) APB energy appears at an alloy composition deviating slightly to the Al-rich side from stoichiometry. This deviation is considered to result from the short-range effect between Ni and Al at the APB region.
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Shinoda, T., Masuda-Jindo, K. & Mishima, Y. Site preference of atoms in the relaxed (111) APB of Ni3Al(X) alloys. JPE 19, 552 (1998). https://doi.org/10.1361/105497198770341743
- Site Preference
- Boundary Condition
- Continuity Constraint
- Cluster Variation Method