MoS2

Let’s take MoS2 Σ5[001]/(130) tilt grain boundary as an example. The initial structure can be downloaded from this Materials Project link:

from aimsgb import GrainBoundary, Grain

s_input = Grain.from_file("POSCAR_MoS2")
gb = GrainBoundary([0, 0, 1], 5, [1, 3, 0], s_input)
structure = Grain.stack_grains(gb.grain_a, gb.grain_b, direction=gb.direction)
../_images/MoS2_fig1.png

s_input can also be created using from_mp_id method by giving an mp_id from Materials Project. The mp_id of MoS2 is mp-2815:

s_input = Grain.from_mp_id("mp-2815")

Notice that some atoms at the grain boundary sit too close to each other. Let’s add 1 Å distance between the grains:

structure = Grain.stack_grains(gb.grain_a, gb.grain_b, gap=1, direction=gb.direction)
../_images/MoS2_fig2.png