Recent work has shown that the repulsive part of the interatomic potential at intermediate atomic separations strongly affects the extent and morphology of the damage produced by collision cascades in molecular dynamics simulations. Here, we modify an existing embedded atom method interatomic potential for iron to more accurately reproduce the threshold displacement energy surface as well as the many-body repulsion at intermediate and short interatomic distances. Using the modified potential, we explore the effects of an improved repulsive potential on the primary damage production and the cumulative damage accumulation in iron. We find that the extent of the damage produced by single cascades, in terms of surviving Frenkel pairs, directly correlates with the change in threshold displacement energies. On the other hand, the damage evolution at higher doses is more dependent on the formation and stability of different defect clusters, defined by the near-equilibrium part of the interatomic potential.

最近的工作表明，在分子动力学模拟中，中间原子间距处原子间排斥力强烈地影响了碰撞级联产生的损伤的程度和形态。在这里，我们修改了现有的铁原子嵌入原子方法，以更准确地重现阈值位移能表面以及在中短原子距离处的多体排斥。使用修改后的电位，我们探索了改善的排斥电位对铁的主要损伤产生和累积损伤累积的影响。我们发现，就单个Frenkel对而言，单个叶栅产生的破坏程度与阈值位移能量的变化直接相关。另一方面，