FCC Ni
Let’s take Ni Σ7[111]/(1 -3 2) tilt grain boundary as an example. The initial structure is an FCC lattice structure:
from aimsgb import GrainBoundary, Grain
s_input = Grain.from_file("POSCAR_Ni")
gb = GrainBoundary([1, 1, 1], 7, [1, -3, 2], s_input)
structure = Grain.stack_grains(gb.grain_a, gb.grain_b, direction=gb.direction)
s_input
can also be created using from_mp_id
method by giving an mp_id
from Materials Project.
The mp_id
of an FCC Ni is mp-23:
s_input = Grain.from_mp_id("mp-23")