Hi, my friends,
My sample contains aluminum nanocomposite reinforced with silicon carbide particles. In the previous stage of the tensile test, i.e. the relaxation stage, the total energy amount does not decrease properly, and at the beginning of the run, the amount of total energy decreases from the beginning to step 13000, and after step 14000 to 28000, it increases and after 29000 to the end, it decreases.
In the sample modeling stage, I considered the equilibrium distance between aluminum and silicon carbide as 3 angstroms according to other articles. I don’t know if the problem is with the code or with the modeling of my sample.
I have sent the input code and log file.
Thank you very much.
input code Al/SiC nanocomposite
Initialization
dimension 3
boundary p p p
units metal
atom_style atomic
Atom Defination
read_data Al.data
read_data NPB.data add append
MD Settings
mass 1 12.01 #C
mass 2 28.08 #Si
mass 3 26.98 #Al
pair_style hybrid tersoff eam/alloy morse 2.5
pair_coeff * * tersoff SiC.tersoff C Si NULL
pair_coeff * * eam/alloy Al99.eam.alloy NULL NULL Al
pair_coeff 1 3 morse 0.4691 1.738 2.246
pair_coeff 2 3 morse 0.4824 1.322 2.920
Equilibrium Phase
reset_timestep 0
timestep 0.001
velocity all create 300 123456 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
thermo 1000
thermo_style custom step temp pe ke etotal press pxx pyy pzz lx ly lz vol
thermo_modify lost ignore
run 200000
Mechncial Phase
unfix 1
reset_timestep 0
variable tmpx equal “lx”
variable L0x equal {tmpx}
fix 2 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
variable srate equal 5.0e8
variable srate1 equal "v_srate / 1.0e12"
fix 3 all deform 1 x erate {srate1} units box remap x
variable strain equal “(lx - v_L0x)/v_L0x”
variable STRAIN equal “v_strain”
variable STRESS equal “-pxx/10000”
fix date all print 100 “{STRESS} {STRAIN}” file stress-strain.txt screen no
compute 1 all stress/atom NULL
thermo 1000
thermo_style custom step temp ke pe etotal v_STRAIN v_STRESS press
dump 1 all cfg 250 dump.*.cfg mass type xs ys zs c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_1[6]
dump_modify 1 element C Si Al
run 2000000
