Molecular-dynamics simulations of epitaxial crystal growth from the melt. I. Si(100)

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Abstract
Liquid-phase epitaxial growth onto a Si(100) substrate is studied using molecular-dynamics simulations. The material is described using two- and three-body interaction potentials which provide a realistic description of crystalline silicon and of the crystal-melt interface. After preparation at solid-melt coexistence, the system is driven out of equilibrium by allowing the conduction of heat to the underlying substrate. Under these conditions the system initially undercools, and subsequently crystallization and growth occur at an overall rate of 18 m/sec, resulting in a perfect crystal. The faceted morphology of the solid-melt interface, characterized by a predominance of (111) microfacets, is maintained throughout the fast-crystallization stage. The dynamics of the crystal-growth process is investigated with refined spatial and temporal resolution via monitoring of real-space particle trajectories and of the evolution of system characteristics such as temperature, potential-energy, and density profiles.