3C-SiC辐照诱发缺陷演化及温度效应分子动力学模拟

Molecular Dynamics Simulation of Evolution of Defect and Temperature Effect in Irradiated 3C-SiC

摘要: 运用分子动力学方法，采用LAMMPS程序模拟了3C-SiC中的级联碰撞过程。研究了不同初始运动方向、不同能量下的PKA级联碰撞产生点缺陷的演化，结果表明，级联碰撞产生的空位数与PKA初始运动方向无关而与PKA能量之间呈线性关系。通过对级联碰撞过程中热峰、损伤区域瞬态温度分布分析可看出，级联碰撞过程中会产生高温区域，且此区域大小随时间的变化与PKA能量无关。

Abstract: In this paper, the molecular dynamics method was used to simulate the displacement cascade of 3C-SiC by using LAMMPS code. The evolution of simulated radiation-induced point defects by the displacement cascade was studied at different PKA initial directions and energy. The results show that the vacancy number is irrespective with the initial direction of PKA, and the linear relationship exists between the vacancy number and PKA energy. The variations of the transient temperature distribution and thermal spikes were investigated during displacement cascade. Through analysis, a high temperature region produces during displacement cascade. The size of this region changing with time is not dependent on the PKA energy.