Atomsk
Creating structures:
atomsk --create fcc 4.05 Al Al.cif lmpCreating supercells:
atomsk Al.cif -duplicate 5 5 5 Al_supercell.cifCreating surfaces:
atomsk Al_supercell.cif -cut above 10 [111] Al_cut.cif lmpCreating point defects:
Vacancies:
atomsk Al_supercell.lmp -select random 1% Al -remove-atoms select Al_vaca_1%.lmpSubstitute atoms:
atomsk Al_supercell.lmp -select random 1% Al -substitute Al Fe Al_sub_Fe_1%.cif
atomsk Al_sub_Fe_1%.cif lmpInterstitials:
atomsk Al_supercell.lmp -add-atom Fe random 50 Al_inter_Fe_10%.cif
Al_inter_Fe_10%.cif lmpScript for creating various concentrations of defects:
set startPercentage=1
set endPercentage=20
set step=2
for /L %p in (%startPercentage%, %step%, %endPercentage%) do atomsk Al_supercell.lmp -select random %p%% Al -remove-atoms select Al_vaca_%p%%.lmp
LAMMPS
Interatomic potentials:
Tutorials:
-> Lennard Jones fluid <-