Hello every one,
I try to use atom/swap to get to a correct solute concentration in the solid-liquid coexistence system of Ni-Ti alloy. But the accepted swap rate is very low and it only seems the swap only works for swapping solute atoms between solid and liquid close to the interface. and the solute atoms in solid (far from liquid phase) do not swap. I increased the frequency and increased number of atoms to swap in each step, but it did not change swapping so much.
Following is my input file. I would be glad if anyone could help me.
log Ni-1865.log
#---------------------------------------Initialization-----------------
units metal
atom_style atomic
#---------------------------------------Setting------------------------
Atom Definitiom
lattice bcc 3.3
region box block 0 10.0 0 10.0 0 120.0
create_box 2 box
create_atoms 2 box
set type 2 type/fraction 1 0.03237 6857574
region box_liquid block 0.0 10.0 0.0 10.0 0.0 60.0
group liquid region box_liquid
group titanium type 2
group nickel type 1
#---------------------------------------Setting------------------------
Simulation parameters
pair_style meam/c
pair_coeff * * library.meam Ni Ti NiTi.meam Ni Ti
neigh_modify delay 5
variable T_I equal 1865
timestep 0.002