I want to calculate specific surface energy of [111] surface of Nickel.
Code:
units metal
dimensions 3
boundary p p p
atom_style atomic
lattice fcc 3.52 orient x -1 -1 2 orient y 1 -1 0 orient z 1 1 1
region box block 0 10 0 10 0 10 units lattice
create_box 1 box
create_atoms 1 box
pair_style eam
compute eng all pe/atom
compute eatoms all reduce sum c_eng
thermo 1
thermo_style custom c_eatoms lx ly lz
fix 1 all box/relax iso 0.0
min_style cg
minimize 1e-25 1e-25 10000 10000
unfix 1
clear
units metal
dimensions 3
boundary p p s
atom_style atomic
lattice fcc 3.52 orient x -1 -1 2 orient y 1 -1 0 orient z 1 1 1
region box block 0 10 0 10 0 9.99 units lattice
create_box 1 box
create_atoms 1 box
pair_style eam
compute eng all pe/atom
compute eatoms all reduce sum c_eng
thermo 1
thermo_style custom c_eatoms lx ly lz
fix 2 all box/relax x 0 y 0
min_style cg
minimize 1e-25 1e-25 10000 10000
Specific surface energy calculated is not matching value mentioned in potential file reference paper. Also when I am increasing the thickness of the slab the value of specific surface energy is increasing like 10% for 2 lattice units.
Is my code correct? It worked for [100] plane
Thank You
Slab thickness is an issue for convergence (attached), and of course surface relaxation is essential.
To get surface specific energy relaxation of the lattice constants of the slab usually not done. The lattice parameters are taken from the preliminarily optimized bulk crystal. So, only the relaxation of atomic positions is needed. In other case the result will be dependent on the thickness of the slab.
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