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.