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3D-lattice kinetic Monte Carlo coding





3D-lattice kinetic Monte Carlo simulation

atoms and vacancies occupy lattice sites

unary system: atoms ('1') and vacancies ('0')

example: starting evaporation of a spherical cluster in empty space (perspective view)

atomic migration (left) is modeled by shifting 1's in the virtual bit space (right)

conserved-order-parameter Ising model with nearest neighbor (NN) interaction J_NN

f.c.c. lattice (12 NNs; J_NN/kT_c = 0.40837) with periodic boundaries; here: J_NN/kT = 1.0

color key: coordination number from red (monomers) to purple (12 NNs)

simulation cell size = (128 × 128 × 128) a³ = 1'048'576 lattice sites

number of atoms = 7011

time is measured in Monte Carlo steps (MCS)

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Copyright: Dr. Lars Röntzsch, Dresden, GERMANY.