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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 JNN
  • f.c.c. lattice (12 NNs; JNN/kTc = 0.40837) with periodic boundaries; here: JNN/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)



  • Copyright: Dr. Lars Röntzsch, Dresden, GERMANY.