Hello,
I am trying to display a phase transition diagram for Au-Si binary system. by melting the system using energy minimization. here is the script. I wrote:
units metal
atom_style atomic
boundary p p p
region box block 0 10 0 10 0 10
create_box 2 box
#Au
lattice fcc 4.0782
region box1 block 0 5 0 5 0 5
create_atoms 2 region box1
#Si
lattice diamond 5.431
region box2 block 0 5 0 5 5 10
create_atoms 2 region box2
mass 1 196.96
mass 2 28.0855
pair_style hybrid eam tersoff lj/cut 2.5
pair_coeff * * eam Au_u3.eam
pair_coeff * * tersoff Si.tresoff Si NULL
pair_coeff 1 2 lj/cut 1.0 1.0
#compute rdf all rdf 50
#fix 1 all ave/time 100 1 c
minimize 1.0e-8 1.0e-8 1000 100000
min_style cg
reset_timestep 0
timestep 0.01
dump 1 all atom 100 dump.AuSi
thermo 5000
thermo_style custom step pe ke etotal temp vol press
velocity all create 298 39849 mom yes rot yes dist gaussian
fix 2 all nvt temp 298.00 2400.00 1.0
run 100000
The output is not correct where it says only 63 atoms are created and when I look into the dump file only one type of atoms are displayed (type 2). I did try and melt each element separately before writing this script and I just combined them together to try and find the phase transition for the binary system Au-Si where in this I place one element on top of the other. I am not sure If I have to modify the script or if this is a correct way of doing it in the first place?
any help will be highly appreciated.
Thank you!
Regards,
Maryam