I am trying to determine some mechanical properties of Hf-Nb-Ta-Zr high entropy alloy. But I'm not being able to relax it properly & it's causing absurd values of elastic moduli, double-necking during tensile tests etc. issues. Same codes work for single metals but I don't know what to do for HEAs. The minimization part of the code is:
#minimization
fix rel all box/relax x 0 y 0 z 0 couple none
minimize 1e-6 1e-8 10000 100000
min_style cg
unfix rel
reset_timestep 0
#NVT_thermalization
velocity all create 1.0e-5 123456 mom yes rot yes dist gaussian
fix NVT all nvt temp 1.0e-5 ${STemp} 0.05 tchain 10
run ${EQRUN}
unfix NVT
#Annealing
fix equil all langevin ${STemp} 1e-5 0.05 123456 tally yes zero yes
fix NVE all nve
run ${EQRUN}
unfix equil
unfix NVE
#Pressure Relaxation
fix NPT all npt temp 1.0e-5 1.0e-5 100 x 0.0 0.0 1000 y 0.0 0.0 1000
run ${EQRUN}
unfix NPT
#NVE Equilbrium
fix NVE all nve
run ${EQRUN}
unfix NVE
Do you have the proper potential for the structure that you are using?
Also, just FYI min_style should come before minimize command, it doesn't matter over here as the default is "cg".
You can try removing the box relaxation at the start.
I think improper potentials is the culprit for the "absurd values" you are getting.
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