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jstewa
2020-09-24 20:24:34 -06:00
parent 0511bc38e0
commit 88b0963cf8
2 changed files with 0 additions and 7046 deletions
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examples/USER/misc/electron_stopping_fit/CuNb_ZL4.eam.alloy
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examples/USER/misc/electron_stopping_fit/in.cascade_CuNb
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# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Cu lattice with a single incident Nb atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 3.597
region box block -10 10 -10 10 -10 10
create_box 2 box
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * CuNb_ZL4.eam.alloy Cu Nb
mass 1 63.546
mass 2 92.90638
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
group pka id 1
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100