Abstract
Based on microscopic phase field theory, the interatomic potentials of Ni3Al (L1(2) structure) and Ni3Mo (DO22 structure) was calculated employing the inversion calculation method, and their dependence on temperature and concentration are also studied. The inversion calculation results demonstrate that the first nearest neighbor interatomic potentials (WNi-Al and WNi-Mo) increase linearly with the temperature increasing continuously. WNi-Al increases but WNi-Mo decreases linearly with the continuous increase of Al concentration, and vice versa. Substituting the inversion calculated WNi-Al and WNi-Mo at 973 K into the microscopic phase-field kinetics model, the atomic temporal evolution pictures of phase transformation process are similar to the results obtained by empirical interatomic potentials. In addition, the precipitated gamma' phase has a higher ordered degree, which is more consistent with the actual microstructure evolution of phase transformation process than the calculated results reported in previous studies using empirical interatomic potentials.
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