金属Nb级联碰撞的分子动力学模拟

马小强,杨坤杰,徐喻琼,杜晓超,周建军,肖仁政

Molecular Dynamics Simulation of DisplacementCascades in Nb

Xiaoqiang MA,Kunjie YANG,Yuqiong XU,Xiaochao DU,Jianjun ZHOU,Renzheng XIAO

表1 不同PKA能量级联碰撞模拟盒子尺寸和原子数

Table 1 Cell size and number of atoms in the atomic displacement cascade simulation with different primary knock-on atom (PKA) energies (EPKA)

EPKA / keV Cell size Number of atom Simulation time / ps 5 20a×20a×20a 16000 20 10 20a×20a×20a 16000 20 20 30a×30a×30a 54000 25 30 40a×40a×40a 128000 25 40 60a×60a×60a 432000 30 50 80a×80a×80a 1024000 40