Lattice mold technique for the calculation of crystal nucleation rates

摘要: We present a new simulation method for the calculation of crystal nucleation rates by computer simulation. The is based on use molds to induce crystallization in state points where rare event. mold cluster potential energy wells placed lattice positions solid. has two distinct steps. In first one probability per unit volume forming sub-critical fluid computed means thermodynamic integration. route consists gradually switching an attractive interaction between and particles. second step, frequency with which such becomes post-critical Molecular Dynamics simulations switched on. validate our continuous version hard sphere sodium chloride Tosi–Fumi model. all studied we obtain good agreement literature data obtained from other event techniques. Our quite suitable study both arbitrarily complex structures competition different polymorphs stage.