2006-09-28 03:50:55 +08:00
|
|
|
# 3d metal shear simulation
|
|
|
|
|
|
|
|
|
|
units metal
|
|
|
|
|
boundary s s p
|
|
|
|
|
|
2007-02-13 01:24:44 +08:00
|
|
|
atom_style atomic
|
2006-09-28 03:50:55 +08:00
|
|
|
lattice fcc 3.52
|
|
|
|
|
region box block 0 16.0 0 10.0 0 2.828427
|
|
|
|
|
create_box 3 box
|
|
|
|
|
|
2006-11-14 06:49:27 +08:00
|
|
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 &
|
|
|
|
|
origin 0.5 0 0
|
2007-06-23 07:41:35 +08:00
|
|
|
create_atoms 1 box
|
2006-09-28 03:50:55 +08:00
|
|
|
|
|
|
|
|
pair_style eam
|
2007-06-23 07:41:35 +08:00
|
|
|
pair_coeff * * Ni_u3.eam
|
2006-09-28 03:50:55 +08:00
|
|
|
|
|
|
|
|
neighbor 0.3 bin
|
|
|
|
|
neigh_modify delay 5
|
|
|
|
|
|
2006-11-14 06:49:27 +08:00
|
|
|
region lower block INF INF INF 0.9 INF INF
|
|
|
|
|
region upper block INF INF 6.1 INF INF INF
|
2006-09-28 03:50:55 +08:00
|
|
|
group lower region lower
|
|
|
|
|
group upper region upper
|
|
|
|
|
group boundary union lower upper
|
|
|
|
|
group mobile subtract all boundary
|
|
|
|
|
|
2007-06-20 21:41:06 +08:00
|
|
|
set group lower type 2
|
|
|
|
|
set group upper type 3
|
2006-09-28 03:50:55 +08:00
|
|
|
|
|
|
|
|
# void
|
|
|
|
|
|
2006-11-14 06:49:27 +08:00
|
|
|
region void cylinder z 8 3.535534 2.5 INF INF
|
2006-09-28 03:50:55 +08:00
|
|
|
delete_atoms region void
|
|
|
|
|
|
|
|
|
|
# temp controllers
|
|
|
|
|
|
2007-02-10 05:47:55 +08:00
|
|
|
compute new3d mobile temp
|
|
|
|
|
compute new2d mobile temp/partial 0 1 1
|
2006-09-28 03:50:55 +08:00
|
|
|
|
|
|
|
|
# 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
|
2007-10-06 01:53:44 +08:00
|
|
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
|
|
|
fix_modify 3 temp new2d
|
2006-09-28 03:50:55 +08:00
|
|
|
|
2012-01-13 03:03:12 +08:00
|
|
|
#dump 1 all atom 100 dump.shear.void
|
|
|
|
|
|
|
|
|
|
#dump 1 all image 100 image.*.jpg type type &
|
|
|
|
|
# axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
|
|
|
|
#dump_modify 1 pad 4
|
|
|
|
|
|
2006-09-28 03:50:55 +08:00
|
|
|
thermo 100
|
|
|
|
|
thermo_modify temp new2d
|
|
|
|
|
|
|
|
|
|
reset_timestep 0
|
|
|
|
|
run 3000
|
