666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
80 lines
2.4 KiB
Plaintext
80 lines
2.4 KiB
Plaintext
# needs description
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#AtC drift diffusion Coupling
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# DESCRIPTION:
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# electric potential solved over whole domain
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# all others only over the lower half
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# temperature is fixed over whole domain
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# NOTE the vacuum can fully masked out by making the material
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# have null electron_density in Ar_ddm.mat
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echo both
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units metal
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variable s equal 100
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variable T equal 20
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variable n equal 0.000004
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variable tol equal 0.1
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variable W equal 1000
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atom_style atomic
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region FE block -8 8 -6 6 0 3
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region MD block -7 7 -6 0 0 3
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region FREE block -4 4 -6 0 0 3
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boundary f f p
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# create atoms
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create_box 1 FE
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mass 1 39.95
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atom_modify sort 0 1
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timestep 0.002
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thermo $s
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# ID group atc PhysicsType ParameterFile
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fix AtC all atc drift_diffusion Ar_ddm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 4 4 1 FE f f p
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variable a equal $W+${tol}
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fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF
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fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF
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# void is the complement of the wire nodeset
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variable a equal $W-${tol}
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fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF
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fix_modify AtC mesh output null_material_ddmMESH binary
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fix_modify AtC control thermal none
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# fix a temperature
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fix_modify AtC initial temperature all $T
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fix_modify AtC initial electron_temperature all $T
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fix_modify AtC initial electron_density all $n
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fix_modify AtC initial electric_potential all 0.0
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fix_modify AtC initial temperature void 0.0
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fix_modify AtC initial electron_density void 0.0
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fix_modify AtC initial electric_potential void 0.0
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# create vacuum
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fix_modify AtC material gap Vacuum
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thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
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fix_modify AtC output null_material_ddmFE $s full_text binary
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fix_modify AtC extrinsic electron_integration implicit
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#
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fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF
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fix_modify AtC fix electron_temperature lbc $T
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fix_modify AtC fix electron_temperature rbc $T
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fix_modify AtC fix electron_density lbc $n
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fix_modify AtC fix electric_potential lbc 0.0
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variable m equal $s*10
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run $m
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