Dear Lammpsers,
I would like to have a supercooled melt at 1156K.
As you can see below, I used fix temp/rescale for fast cooling of the system and then let the system a 7000 time steps to reach to equilibrium under NVT ensemble .
But, when I plot the potential energy versus time curve, I cannot see a non-equilibrium condition at the beginning of potential energy curve which indicating to the initial non equilibrium condition.it meen that I couldnot access to the supercooled melt.
So, any helpful comment is highly appreciated.
#Phase 1 ------------------------------------------Simulation main setup----------------------------------
dimension 3
units metal # if you select units metal, distance are based on Ang
atom_style atomic
boundary p p p # if you select dimension2, you have to select boundary as ppp.
lattice fcc 3.6150 #3.6147 is Cu unit cell size in Ang as per units metal
#simulation box is simulbox
region simulbox block 0 10 0 10 0 10 #units box
create_box 2 simulbox #2 is number of atoms types
create_atoms 1 box
mass 1 63.550 #mass must always be defined after create_box
mass 2 63.550
velocity all create 300 300
pair_style eam #You can use an alloy EAM file for just a single element.
pair_coeff * * Cu_u3.eam
neighbor 2.5 bin
neigh_modify every 20 delay 0 check no
fix 1 all npt temp 1375.0 1375.0 0.01 iso 1.01325 1.01325 1.01325 # Cu melting point 1358K
thermo 100
dump 1 all image 500 image..png type type adiam 1.5 axes yes 0.8 0.02 zoom 1.0 view 80 -30
dump_modify 1 backcolor white boxcolor white acolor 12 blue/red/orange/green/cyan/aqua/yellow/red
run 100
unfix 1
fix 2 all temp/rescale 100 1375 1156 0.02 1.0
run 1000
fix 3 all nvt temp 1156.0 1156.0 0.01 # Tdamp must be 100 timetep =1000.001=0.1
thermo 100
dump 3 all image 500 image..png type type adiam 1.5 axes yes 0.8 0.02 zoom 1.0 view 80 -30
dump_modify 3 backcolor white boxcolor white acolor 1*2 blue/red/orange/green/cyan/aqua/yellow/red
run 5000
unfix 3
Regards,