Dear all
I have new questions about this program,
- How can i make fragility calculation and how these fragility calculation can be add in this program,what input has to be added in this
2.how can i make voronoi calculation for this glassy alloy using package voronoi
3Thanks in advance
CuZr quenching simulation
units metal
echo both
atom_style atomic
dimension 3
boundary p p p
region box block 0 50 0 30 0 20 units box
create_box 2 box
lattice fcc 3.61
region cu block 0 50 0 30 0 20 units box
create_atoms 1 region cu units box
creating composition using set command for cu50zr50 alloy
set region cu type/fraction 2 0.5 12393
timestep 0.002
pair_style eam/fs
pair_coeff * * …/…/potentials/CuZr_mm.eam.fs Cu Zr
Energy Minimization
minimize 1.0e-4 1.0e-6 100000 100000
thermo 100
thermo_style custom step temp vol press etotal
#dump 1 all atom 1000 5050_q_3d_s.dump.lammpstrj id type x y z vx vy vz
#dump_modify 1 scale no
log log5050_q_3d_s.data
velocity all create 300 8728007 rot yes mom yes dist gaussian
#fixes
compute myRDF all rdf 100
fix 1 all ave/time 100 1 100 c_myRDF file Cu_zr_melt_3.rdf mode vector
fix 2 all npt temp 300.0 2300.0 0.2 iso 0.0 0.0 0.2
run 20000
fix 3 all npt temp 2300.0 2300.0 0.2 iso 0.0 0.0 0.2
run 20000
fix 4 all npt temp 2300.0 300 0.2 iso 0.0 0.0 0.2
run 10000
Anik shrivastava
Senior Research Fellow
Naval Materials Research Lab,DRDO
Mumbai-400085
India