High Entropy Alloy - Initial Conditions

### 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"