Abstract: The Fe-Cu binary alloy with BCC structure is used as the RPV simulation steel. The kinetic Monte Carlo method based on Pair potential and EAM potential is adopted to simulate the precipitation process of Cu-rich clusters in the system under thermal aging by introducing vacancy point defects. At the same time, the program is optimized, and the correctness and validity of the algorithm are verified. The performance of the optimized program is analyzed by using high performance computing resources. The numerical results show that, by introducing a certain number of vacancy point defects, Cu-rich clusters and Cu-vacancy complex clusters can be precipitated simultaneously in the system, and the complex clusters are more likely to become the largest clusters in the system. The precipitation process can be accelerated by increasing the number of vacancies in the system. In addition, increasing the number of vacancies does not have a significant impact on the total number and density of clusters in the system, but it can promote the coarsening of clusters and make them grow into larger size precipitates.

Key words: Fe-Cu alloy, pair , potential, embedded-auto method, cluster, vacancy point defect, kinetic Monte Carlo