Al2O3_lattice command

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1

Dear Lammpser,

I am going to simulate a Al2O3 unit cell at 300K. the model is as below. the simulation works without any error at 300k. but, in the first steps temperature rise up to 1100k which I think cause some disamble in the lattice structure. but the rest of simulation seems to work correctly.

Please kindly let me know your opinion. is this work correctly? where is the problem?

dimension 3
units metal
boundary p p p
atom_style atomic

lattice custom 1 a1 4.7606 0.00000 0.00000 a2 0.00000 4.7606 0.00000 a3 0.00000 0.00000 12.994 &
basis 0.0000 0.0000 0.35217 &
basis 0.0000 0.0000 0.64783 &
basis 0.0000 0.0000 0.14783 &
basis 0.0000 0.0000 0.85217 &
basis 0.66667 0.33333 0.68550 &
basis 0.66667 0.33333 0.98116 &
basis 0.66667 0.33333 0.48116 &
basis 0.66667 0.33333 0.18550 &
basis 0.33333 0.66667 0.01884 &
basis 0.33333 0.66667 0.31450 &
basis 0.33333 0.66667 0.81450 &
basis 0.33333 0.66667 0.51884 &
basis 0.69374 0.00000 0.25000 &
basis 0.30626 0.00000 0.75000 &
basis 0.00000 0.69374 0.25000 &
basis 0.00000 0.30626 0.75000 &
basis 0.30626 0.30626 0.25000 &
basis 0.69374 0.69374 0.75000 &
basis 0.36041 0.33333 0.58333 &
basis 0.97293 0.33333 0.08333 &
basis 0.66667 0.02707 0.58333 &
basis 0.66667 0.63959 0.08333 &
basis 0.97293 0.63959 0.58333 &
basis 0.36041 0.02707 0.08333 &
basis 0.02707 0.66667 0.91667 &
basis 0.63959 0.66667 0.41667 &
basis 0.33333 0.36041 0.91667 &
basis 0.33333 0.97293 0.41667 &
basis 0.63959 0.97293 0.91667 &
basis 0.02707 0.36041 0.41667

region box prism 0 4.7606 0 4.7606 0 12.994 -2.2 0.0 0.0 units box
create_box 2 box #2 is number of atoms

mass 1 27.0
mass 2 16.0

create_atoms 2 region box &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 1 &
basis 6 1 &
basis 7 1 &
basis 8 1 &
basis 9 1 &
basis 10 1 &
basis 11 1 &
basis 12 1 &
basis 13 2 &
basis 14 2 &
basis 15 2 &
basis 16 2 &
basis 17 2 &
basis 18 2 &
basis 19 2 &
basis 20 2 &
basis 21 2 &
basis 22 2 &
basis 23 2 &
basis 24 2 &
basis 25 2 &
basis 26 2 &
basis 27 2 &
basis 28 2 &
basis 29 2 &
basis 30 2 &
units lattice

group box region box

pair_style eam/alloy
pair_coeff * * AlO.eam.alloy Al O
neigh_modify once yes

fix 1 box nvt temp 300.0 300.0 0.1
thermo 100
dump 1 all image 200 image.*.jpg type type adiam 2.0 zoom 2 axes yes 0.8 0.02 view 80 -30
dump 3 all movie 50 movie.mpg type type adiam 2.0 axes yes 0.8 0.02 view 80 -30
run 5000

Regards

2

Dear Lammpser,

I am going to simulate a Al2O3 unit cell at 300K. the model is as below. the
simulation works without any error at 300k. but, in the first steps
temperature rise up to 1100k which I think cause some disamble in the
lattice structure. but the rest of simulation seems to work correctly.

how did you confirm that your simulation is correct? have you
visualized it? have you computed and compared any structural
parameters? verified the potential? checked how important material
properties are represented?

Please kindly let me know your opinion. is this work correctly? where is the
problem?

this is most likely due to either an error in the geometry or due to
an incorrect or incorrectly used potential.

axel.