Simulations of crystallization and melting of the FCC (100) interface: thecrucial role of lattice imperfections

We present nonequilibrium simulations of growth and melting of the atomic F CC (100) interface. Using Nose-Hoover dynamics we have carefully studied si ze effects and approximated the dynamics of the solid-liquid interface in a large system as closely as possible, This led to a clear asymmetry of grow th and melting rates close to equilibrium. It was possible to explain these findings in terms of the lattice imperfections in crystalline phases in co ntact with a liquid phase, which automatically developed during growth simu lations but were absent in the melting simulations. It was shown that when melting simulations were started with appropriate starting configurations. the asymmetry could be made to disappear. (C) 2001 Elsevier Science B.V. Al l rights reserved.