Ni剪切过程中位错的滑移现象

# 3d metal shear simulation

# -------

units                  metal 

dimension              3

boundary               s p p

atom_style             atomic 

timestep          0.001

read_data         Ni.lmp

# ---------- Define Interatomic Potential --------------------- 

pair_style       eam

pair_coeff       * * Ni.eam

region        lower block INF INF INF 10 INF INF units box

region        upper block INF INF 100 INF INF INF units box

group        lower region lower

group        upper region upper

group        boundary union lower upper

group        mobile subtract all boundary

min_style       cg

minimize        1e-15 1e-15 10000 10000

reset_timestep    0

compute        new3d mobile temp

compute        new2d mobile temp/partial 0 1 1

# equilibrate

velocity    mobile create 300.0 5812775 temp new3d

fix        1 all nve

fix        2 boundary setforce 0 0 0

fix        3 mobile temp/rescale 10 300 300 10 1.0

fix_modify    3 temp new3d

run        5000

reset_timestep    0

# shear

velocity    upper set 2 0 0 units box

velocity    mobile ramp vx 0.0 2 y 10 100 sum yes units box

fix        3 mobile temp/rescale 10 300 300 10 1

fix_modify    3 temp new2d

dump        1 all atom 50 dump.shear.xyz

run       10000