Atomistic Insights into the Irradiation Effects in Molybdenum

In this study, we examined the impact of energies of 2.54 keV and 5 keV displacement cascades in molybdenum (Mo) using an atomistic simulation at 300 K. The simulation was carried out using machines learning developed spectral neighbor analysis potential (SNAP). We computed displacement threshold energy ( ), vacancy formation energy ( , interstitial formation energy ( ), interstitial cluster formation energy ( ), activation energy barrier of interstitial , activation energy barrier of vacancy ( ), elastic properties, i.e., shear, bulk, young's modulus, poison ratio. The simulations for primary displacement cascades were performed over a statistical average of 20 independent molecular dynamics simulations such that peak time and the surviving number of defects are inversely proportional to the incident energy of primary knock-on atoms (E_PKA). Additionally, it is established that the number of clusters (N_clusters) during displacement cascades is directly proportional to E_PKA. Furthermore, it was revealed that the number of interstitial clusters is higher than the number of vacancy clusters. This research will provide atomic insight into the interactions of defects in Mo for the development of structural materials for high temperature applications.