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Han19910102

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虫号: 3574902
注册: 2014-12-03
专业: 凝聚态物性I:结构、力学和

[求助] 单晶ni加压已有1人参与

如何在这个in文件中给Ni加应力
# 3d metal shear simulation

units metal
boundary s s p

atom_style atomic
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
region box block 0 16.0 0 10.0 0 2.828427
create_box 3 box

create_atoms 1 box

pair_style eam
pair_coeff * * niu3

neighbor 0.3 bin
neigh_modify delay 5

region lower block INF INF INF 1.4 INF INF
region upper block INF INF 8.6 INF INF INF
group lower region lower
group upper region upper
group boundary union lower upper
group mobile subtract all boundary

set group lower type 2
set group upper type 3

# void

#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void

# temp controllers

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 0.0 0.0

fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new3d

thermo 25
thermo_modify temp new3d

timestep 0.001
run 100

# shear

velocity upper set 1.0 0 0
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix 3
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify 3 temp new2d

dump 1 all atom 10 dump.shear
thermo 100
thermo_modify temp new2d

reset_timestep 0
run 3000

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