Development of a pair potential for Ta-He system

Pair potential for Ta-He system was developed by fitting to the results obtained from DFT calculations. The developed pair potential for Ta-He could reproduce the formation energies of single He defects well, which has solved the problems facing the previous Wilson's potential. Besides, the binding energies of an additional interstitial He to HenV and Hen clusters and the migration energies of tetrahedral interstitial He atom and HeV2 cluster were investigated and found good agreement with DFT results. The newly developed Ta-He potential can be further applied for radiation studies of He atoms in Ta matrix with large-scale computer simulation. Figure: Pair potential curve of Ta-He interaction.44