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Re: [lammps-users] Silicon bulk Melting Point
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Re: [lammps-users] Silicon bulk Melting Point


From: Hao Chen <haochen@...258...>
Date: Mon, 24 Jul 2017 14:20:48 -0500

Maybe you can try different potentials. From my knowledge, maybe SW potential would be better for melting for silicon. Hope this can be useful to you. Or you can try reaxff potential.

On Mon, Jul 24, 2017 at 1:57 PM, Djelel Djelloul <bdjelel1398@...24...> wrote:
Dear All,

I tried  to calculate the melting point for the  Silicon bulk  with the parameters bellow but it gave me a wrong value for the melting point(about 2000) , but the right value (literature) is about 1600.

please,whre is the problem, in the input file ?

=============================================================
# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array

# ---------- Create Atoms ---------------------
lattice diamond 5.43
region box block 0 6 0 6 0 6 units lattice
create_box 1 box

create_atoms 1 box
mass 1 28.085  ##Silicon

# ---------- Define Interatomic Potential ---------------------

pair_style edip
pair_coeff * * Si.edip Si

# 0.63 is sufficient. but ....!
neighbor 3.0 bin
neigh_modify delay 10 check yes

# ----------  create inital velocities at 1000 k --------------------
velocity        all create 400 45827325 mom yes rot yes dist uniform


# Nose-Hoover thermostat (annealing bulk from 1000 to 3000 K)
fix             nvt1 all nvt temp 400.0 400.0 0.01
timestep        0.0005

# ----------  display each 1000 step  --------------------
thermo_style custom step temp pe ke etotal
thermo 100

# ------------ just some simple calculation ---------------------
variable  TEM    equal temp
variable  TE     equal etotal
variable  KE     equal ke
variable  PE     equal pe

#---------------- output data file for plotting --------------------------
fix temp_out all ave/time 100 10 1000 v_TEM v_PE v_KE v_TE ave window 2 file out_400

#-------------- a movie of what happens. why not!  ---------------------
dump    1 all custom 100 si_xyz_bulk.out id type x y z


run 500000

print "All done!"





==============================================================

Best Regards

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