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.

使用分子动力学 (MD) 模拟从势能景观 (PEL) 的角度研究 hcp Zr 中的初级辐射损伤，包括单个碰撞级联中的缺陷产生和级联重叠造成的损伤累积。发现材料对高能粒子的响应可以理解为 PEL 中的轨迹，包括快速上坡和缓慢下坡。高温引起的损伤减少以及金属和半导体之间的辐射耐受性差异都可以通过与系统 PEL 的地形特征相关的轨迹动力学来定性地解释。此外，通过在几乎相同的条件下比较辐照和加热，我们发现，由于辐射事件中能量沉积的极端局部性而产生的大原子位移是导致固体辐射损伤的关键因素。最后，我们讨论了 PEL 视角的优势，并建议将 PEL 和传统晶体学方法相结合可以为未来的工作提供更多见解。