On two approaches to determination of the nucleation rate of a new phase in computer experiments

The present paper gives a comparative evaluation of two approaches to the determination of the homogeneous nucleation rate in molecular dynamics computer experiments, viz. the methods of the mean lifetime of a metastable system and the mean time of the first passage to a cluster of a prescribed size. The crystal nucleation rate in a supercooled Lennard–Jones liquid has been determined in molecular dynamics simulation as a function of pressure at a reduced temperature T* = 0.55. The results of simulation have been compared with classical homogeneous nucleation theory. Good agreement between theory and the results of computer simulation has been found.

► We study spontaneous crystallization of a supercooled Lennard–Jones liquid.
► Nucleation rates were calculated with the help of the MLT and MFPT methods.
► The crystal nucleation rate has been determined as a function of pressure.
► The results have been compared with classical homogeneous nucleation theory.