CGkMC

Box parameters

size_x: x-dimensions of the box

size_y: y-dimensions of the box

size_z: z-dimensions of the box

Deposition settings

output_stride: output (std out and files) written X steps

substrate_type: chose 1 or 2 as substrate.

deposition_ratio1: ratio of type 1

deposition_ratio2: ratio of type 2

kb: 8.617e-5 # eV/K

T: 298.15 # K

steps: number of steps. Program terminates (unfortunately still with crash) once the box is full.

Important rates (1 / timeunit, i.e. 1/s) and barriers (eV)

surface_diffusion_trialrate: 2.0e11 # 1/s

surface_diffusion_barrier: 0.4 # eV

surface_exchange_trialrate: 2.0e11 # 1/s

surface_exchange_barrier: 0.4 # eV

deposition_rate: deposition rate in nm/s * Area

no need to change the following

bulk_trialrate: 0.0 # 1/s

bulk_barrier: 1000000.0 # eV

schwoebel_trialrate: 2.0e11 # 1/s

schwoebel_barrier: 0.1 # eV

Interaction matrix (eV)

This is the energy array for nearest neighbor interactions between particle types, where index 0 is vacuum type and index 1 and 2 are mol types 1 and 2 respectively:

energies: [[0.0, 0.0, 0.0], [0.0, -0.25, -0.20], [0.0, -0.20, -0.25]]

The results of the search are