I am trying to simulate the phase transition for gold and silicon separately using LAMMPS. I got the melting point for gold right using the below code.
units metal
atom_style atomic
boundary p p p
variable a equal 4.0782
lattice fcc 4.0782
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 196.97
pair_style eam
pair_coeff * * Au_u3.eam
minimize 1.0e-8 1.0e-8 1000 100000
min_style cg
timestep 0.001
velocity all create 300.0 454883 mom yes rot yes dist gaussian
thermo 50000
thermo_style custom step pe ke etotal temp vol press density atoms
fix 1 all press/berendsen iso 0.0 0.0 100.0
fix 2 all nvt temp 300.00 2400.00 1.0
run 10000000
However, when I apply this code to silicon, I don't get the right results. I feel like I am not understanding the code and the physics behind getting a phase transition graph using molecular dynamics. So I guess my request here is if you have recommendations of some papers or books I should read to be able to perform the simulation (phase transition in molecular dynamics). I have browsed through the book " Understanding Molecular Dynamics by Dan Frenkel and Berend Smit", but still I feel like I am missing something.
edited : the output is shown below for both gold and silicon.