Dear all,
I want to calculate the cohesive energy of Ni-Zr (4 at. %) alloy using lammps. But the tutorial provides calculation of cohesive energy for a single system.
I have modified it by increasing the box size (it does not change the cohesive energy) and incorporating 4 at.% Zr atoms using set command:
# Find minimum energy fcc configuration
# Mark Tschopp, 2010
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
# ---------- Create Atoms ---------------------
lattice fcc 4
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
lattice fcc 4 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 box
replicate 1 1 1
set region box type/fraction 2 0.04 12543796
# ---------- Define Interatomic Potential ---------------------
pair_style eam/fs
pair_coeff * * Ni-Zr_Mendelev_2012.eam.fs Ni Zr
neighbor 2.0 bin
neigh_modify delay 10 check yes
# ---------- Define Settings ---------------------
compute eng all pe/atom
compute eatoms all reduce sum c_eng
# ---------- Run Minimization ---------------------
reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
min_style cg
minimize 1e-25 1e-25 5000 10000
variable natoms equal "count(all)"
variable teng equal "c_eatoms"
variable length equal "lx"
variable ecoh equal "v_teng/v_natoms"
print "Total energy (eV) = ${teng};"
print "Number of atoms = ${natoms};"
print "Lattice constant (Angstoms) = ${length};"
print "Cohesive energy (eV) = ${ecoh};"
print "All done!"
Can this modification be used for calculation of cohesive energy of Ni-Zr alloy?