Nanocrystalline

A 40 Å cubic strontium titanate supercell (~5130 atoms), large crystalline grains with amorphous boundaries.

strontium_titanate_nanocrystalline_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Strontium titanate Nanocrystalline MACE energy per atom

stage

E (eV/atom)

after orientation refinement

-7.284

after cleanup

-7.493

after MACE

-7.839

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Strontium titanate Nanocrystalline bond length distribution Strontium titanate Nanocrystalline angle distributions Strontium titanate Nanocrystalline pairwise g(r)