Dear all Lammps user,
I am trying to deform an aluminum single crystal by applying uniaxial tension along x direction and calculate stress strain curve in Lammps.
The input script is
------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style atomic
variable latparam equal 4.05
# ----------------------- ATOM DEFINITION ----------------------------
lattice fcc ${latparam}
region whole block 0 10 0 10 0 10
create_box 1 whole
lattice fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region whole
# ------------------------ FORCE FIELDS ------------------------------
pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al
# ------------------------- SETTINGS ---------------------------------
compute csym all centro/atom fcc
compute peratom all pe/atom
# EQUILIBRATION
reset_timestep 0
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
# Set thermo output
thermo 1000
thermo_style custom step lx ly lz press pxx pyy pzz pe temp
# Run for at least 10 picosecond (assuming 1 fs timestep)
run 20000
unfix 1
# Store final cell length for strain calculations
variable tmp equal "lx"
variable L0 equal ${tmp}
print "Initial Length, L0: ${L0}"
# DEFORMATION
reset_timestep 0
fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable srate equal 1.0e10
variable srate1 equal "v_srate / 1.0e12"
fix 2 all deform 1 x erate ${srate1} units box remap x
# Output strain and stress info to file
# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]
# p2, p3, p4 are in GPa
variable strain equal "(lx - v_L0)/v_L0"
variable p1 equal "v_strain"
variable p2 equal "-pxx/10000"
variable p3 equal "-pyy/10000"
variable p4 equal "-pzz/10000"
fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_SC_100.def1.txt screen no
# Use cfg for AtomEye
dump 1 all cfg 250 dump.tensile_*.cfg mass type xs ys zs c_csym c_peratom fx fy fz
dump_modify 1 element Al
# Display thermo
thermo 1000
thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
run 20000
