Hi to All,
I am trying to calculate melting point of bulk nickel with eam
potential.after some run with different temperature, the diagram of
potential energy-temperature show a nice energy jump.but the
transition temperature shows a big
deflection with experiment data, the result of simulation shows
melting point is greater than experiment about 200 degree. I repeated
my calculation , (with some change in code, with
change in number of atom) but the all of results show same deflection.
please help me.
units metal
atom_style atomic
boundary p p p
lattice fcc 3.52
region box block 0 5 0 5 0 5
create_box 1 box
create_atoms 1 box
mass 1 58.710
velocity all create 1700 493389 dist gaussian
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 0.5 bin
neigh_modify every 5 delay 0 check no
thermo_pe all pe
fix id all npt temp 1700.0 1700.0 10 iso 1.0 1.0 1000
dump id all atom 1000 dump.melt
dump_modify id scale no
thermo_style custom step temp press vol pe ke etotal
thermo 100
timestep 0.01
run 500000