Epitaxial crystal growth is studied via a molecular dynamics simulation and an atomistic energetics calculation. It is found that: (i) pseudomorphic growth can be more easily achieved if the lattice constant of the absorbate is smaller than that of the substrate; (ii) the best epitaxial growth for the Lennard-Jones (LJ) system is achieved for the face-centered cubic (fcc)(111) orientation at around one-half the melting temperature of the solid. We also investigate diffusion of a Si atom on the Si(111) surface using the Stillinger–Weber three-body potential.
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Sarma et al. (1987) studied this question.