Construction and investigation of a hard-sphere crystal-melt interface by a molecular dynamics simulation.

Abstract

The hard-sphere crystal-melt interfaces, which had been regarded as difficult to construct in computer simulations, were realized by the molecular dynamics (MD) simulation according to the algorithm by Alder and Wainwright [J. Chem. Phys. 31, 459 (1959)]. The fcc (100), (110), and (111) interfaces were studied. At first, an MD simulation was done for a system which consisted of two blocks; identical heavy particles were laid in the crystal block and identical light ones in the melt block. The crystal block was the fcc with the density of the crystal phase, whereas in the melt block particles in the fcc arrangement were put in its central part with the average density being consistent with the melt phase. After the melt block reached the melt state, masses of the whole system were brought to be identical. Continuing the MD simulation farther, we obtained the equilibrium configuration with the hard-sphere crystal-melt interface. The trajectories and the density profiles were investigated.