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lammps/examples/USER/atc/drift_diffusion/in.null_material_ddm
6297a32d9b46lammm-master-deprecated

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in.null_material_ddm
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# needs description
#AtC drift diffusion Coupling
# DESCRIPTION:
# electric potential solved over whole domain
# all others only over the lower half
# temperature is fixed over whole domain
# NOTE the vacuum can fully masked out by making the material
# have null electron_density in Ar_ddm.mat
echo both
units metal
variable s equal 100
variable T equal 20
variable n equal 0.000004
variable tol equal 0.1
variable W equal 1000
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
region FE block -8 8 -6 6 0 3
region MD block -7 7 -6 0 0 3
region FREE block -4 4 -6 0 0 3
boundary f f p
# create atoms
create_box 1 FE
mass 1 39.95
atom_modify sort 0 1
timestep 0.002
thermo $s
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Ar_ddm.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create 4 4 1 FE f f p
variable a equal $W+${tol}
fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF
# void is the complement of the wire nodeset
variable a equal $W-${tol}
fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF
fix_modify AtC mesh output null_material_ddmMESH binary
fix_modify AtC control thermal none
# fix a temperature
fix_modify AtC initial temperature all $T
fix_modify AtC initial electron_temperature all $T
fix_modify AtC initial electron_density all $n
fix_modify AtC initial electric_potential all 0.0
fix_modify AtC initial temperature void 0.0
fix_modify AtC initial electron_density void 0.0
fix_modify AtC initial electric_potential void 0.0
# create vacuum
fix_modify AtC material gap Vacuum
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC output null_material_ddmFE $s full_text binary
fix_modify AtC extrinsic electron_integration implicit
#
fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF
fix_modify AtC fix electron_temperature lbc $T
fix_modify AtC fix electron_temperature rbc $T
fix_modify AtC fix electron_density lbc $n
fix_modify AtC fix electric_potential lbc 0.0
variable m equal $s*10
run $m
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