Dear Lammpser,
I used *lattice command* to make an alumina nanoparticle at 300K as below.
but the particle collapse inside as per attached figures.
I think there is a big problem in lattice command. However, the lattice
parameters are standard based on the existing texts!
any comment is highly appreciated.
dimension 3
units metal
boundary s s s
atom_style atomic
lattice custom 1 a1 4.7617 0.0 0.0 a2 -2.38085 4.0951 0.0 a3 0.0
0.0 12.9947 &
basis 0.00000 0.00000 0.35216 &
basis 0.30621 0.00000 0.25000 # based on ref 1 attahed
region box block 0 21 0 21 0 21
create_box 2 box
mass 1 27.0
mass 2 16.0
region particle sphere 10 10 10 8.0
create_atoms 2 region particle basis 1 1 basis 2 2
group particle region particle
pair_style eam/alloy
pair_coeff * * AlO.eam.alloy Al O
fix 1 particle nvt temp 300.0 300.0 0.01
thermo 100
dump 2 all image 500 image.*.png type type adiam 5.0 axes yes 0.8 0.02
zoom 2.5 view 80 -30
dump_modify 2 pad 5
run 5000
Best regrads,
Bahman Daneshian
S058-Al2O3.pdf (174 KB)