Al冲击过程模拟

#模拟基本参数

units metal

boundary s p p

atom_style atomic

timestep 0.001

neighbor 2 bin

neigh_modify every 1 delay 0

#建立盒子

lattice fcc 4.05 

region box block 0 20 0 10 0 10

create_box 2 box 

#生成左右两部分Al模型

region left block INF 3 INF INF INF INF

create_atoms 2 region left

region right block 8 INF INF INF INF INF

create_atoms 1 region right

#分组

group left type 2

group right type 1

#边界分组

region boundary block INF INF INF INF 19 INF

group boundary region boundary

#势函数设置

pair_style eam/fs

pair_coeff * * Al1.eam.fs Al Al

#能量最小化

minimize 1e-10 1e-10 10000 10000

#温度初始化

velocity all create 300 98788

#固定边界层

velocity boundary set 0 0 0

fix 01 boundary setforce 0 0 0

#弛豫10ps

dump 1 all atom 1000 relax.xyz

fix 1 all nvt temp 300 300 0.1

run 10000

unfix 1

undump 1

#冲击

dump 1 all atom 100 shock.xyz

fix 1 all nve

velocity left set 10 0 0 units box

run 2500