Understanding defect production in an hcp Zr crystal upon irradiation: An energy landscape perspective

Abstract

Primary radiation damage in hcp Zr, including both defect production in a single collision cascade and damage buildup through cascade overlap, is investigated using molecular dynamics (MD) simulations from a potential energy landscape (PEL) perspective. It is found that the material’s response to an energetic particle can be understood as a trajectory in the PEL comprising a fast uphill journey and a slow downhill one. High-temperature-induced damage reduction and the difference in the radiation tolerance between metals and semiconductors can be both qualitatively explained by the dynamics of the trajectory associated with the topographic features of the system’s PEL. Additionally, by comparing irradiation and heating under a nearly identical condition, we find that large atomic displacements stemming from the extreme locality of the energy deposition in irradiation events are the key factor leading to radiation damage in a solid. Finally, we discuss the advantages of the PEL perspective and suggest that a combination of the PEL and the traditional crystallographic methods may provide more insights in future work.