Cu_Al界面原子扩散

#模型基本设置

units metal

atom_style atomic

boundary s p p

timestep 0.001

neighbor 2 bin

neigh_modify every 1 delay 0 

#创建盒子

region box block 0 50 0 25 0 25 units box

create_box 2 box

#Cu建模

lattice fcc 3.61

region Cu block INF 24 INF INF INF INF units box

create_atoms 1 region Cu

#Al建模

lattice fcc 4.05

region Al block 26 INF INF INF INF INF units box

create_atoms 2 region Al

#势函数设置

pair_style meam

pair_coeff * * library.AlCu.meam Al Cu AlCu.meam Cu Al

#每1000步输出热力学信息

thermo 1000

#能量最小化

minimize 1e-10 1e-10 5000 5000

#温度初始化

velocity all create 1100 98797

#在1100k下保温进行充分的扩散，此温度可根据需要自行修改

dump 1 all xyz 10000 dump.xyz 

dump_modify 1 element Cu Al

fix 1 all npt temp 1100 1100 0.1 y 0 0 1 z 0 0 1

run 500000