Na0.5Bi0.5TiO3

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1

Hi all,

I try to simulation the oxygen diffusion in NaBiTiO3 lattice. I did the same topic but only focus on SrTiO3 lattice, so I tried to modify the input file but found failed when I try to replace Sr with Na and Bi, as I created two types of atoms at same location and the system went blown.
How could I randomly set these two types of atoms at one location and the sum of their number shall be equal to Sr (the previous lattice)?

input file below.

region simbox block {slbx} {subx} {slby} {suby} {slbz} {subz} units lattice

create_box 6 simbox
create_atoms 1 box
lattice sc {Tias} origin 0.0 0.0 0.0 create_atoms 2 box lattice sc {O1as} origin 0.0 0.5 0.5
create_atoms 3 box
lattice sc {O2as} origin 0.5 0.0 0.5 create_atoms 4 box lattice sc {O3as} origin 0.5 0.5 0.0
create_atoms 5 box
lattice sc {Naas} origin 0.5 0.5 0.5 create_atoms 6 box lattice sc {Bias} origin 0.5 0.5 0.5

Regards,
Zizhen Zhou

2

Create all of those Na/Bi atoms as on type, say Na, first and then use the set command to set a given fraction of them at random locations to the other (Bi). See the type/fraction option (and - if you have a very recent LAMMPS version - also type/ratio).

Axel.