Embedded Files
### Created by Eric N. Hahn ###
### ericnhahn@gmail.com ###
### Example Creation of a HEA ###
### Version 0.1.1 ###
variable name string HEA_Fe.Cr.Ni.Co0.Al0.ic_300K
# Initialization
units metal
boundary p p p
atom_style atomic
variable lattice equal 3.478
variable cross equal 30
variable ncross equal "v_cross*-1"
variable length equal 75
lattice fcc ${lattice} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region sim_box block ${ncross} ${cross} ${ncross} ${cross} 0 ${length} units lattice
create_box 5 sim_box
region atom_box block ${ncross} ${cross} ${ncross} ${cross} 0 ${length} units lattice
create_atoms 1 region atom_box
#note that these fractions will not be exact!
set region atom_box type/fraction 2 0.5 123
set region atom_box type/fraction 3 0.33 234
#set region atom_box type/fraction 4 0.25 345
#set region atom_box type/fraction 5 0 456
#note that using NULL in the eam potentials will miss the embedding contribution from these atoms and will suffer from inaccuracy.
pair_style hybrid eam/alloy eam/alloy eam/fs morse 6 morse 6 morse 6
pair_coeff * * eam/alloy 1 Mishin_updated-Ni-Al-Co-2013.eam.alloy NULL NULL Ni Co Al
pair_coeff * * eam/alloy 2 FeNiCr.eam.alloy.txt Fe Cr Ni NULL NULL
pair_coeff * * eam/fs Al-Fe.eam.fs Fe NULL NULL NULL Al
pair_coeff 1 4 morse 1 0.498475897 1.2206 2.893511154
pair_coeff 2 4 morse 2 0.512606496 1.3124 2.837523232
pair_coeff 2 5 morse 3 0.345413404 1.36835 2.986030331
group Fe type 1
group Cr type 2
group Ni type 3
group Co type 4
group Al type 5
thermo_style custom step temp ke pe etotal press pxx pyy pzz pxy pxz pyz ly lx lz vol
thermo_modify lost warn norm yes
thermo 100
min_style cg
minimize 1e-10 1e-10 5000 5000
velocity all create 600 123456 dist gaussian
fix nve all nve
fix trs all temp/rescale 300 300 300 0.5 0.5
run 2500
unfix nve
unfix trs
fix npt all npt iso 0 0 0.1 temp 300 300 0.1
run 5000
unfix npt
write_data data.${name}
print "Job's done"
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