Melting of crystalline silicon thin films

HTT Nguyen and VV Hoang and LNT Minh, COMPUTATIONAL MATERIALS SCIENCE, 89, 97-101 (2014).

DOI: 10.1016/j.commatsci.2014.03.039

Melting of crystalline silicon thin films is studied by molecular dynamics (MD) simulations using Stillinger-Weber potential. Models are heated up from a crystalline to a normal liquid state. Temperature dependence of total energy and the Lindemann ratio exhibits a first- order-like behavior of the transition at a melting point. Heat capacity of the system exhibits a single peak at around the melting point. Atomic mechanism of melting is analyzed via monitoring spatio-temporal arrangements of the liquidlike atoms occurred during heating process. We find the formation of a quasi-liquid surface layer containing both solidlike and liquidlike atoms, i.e. at temperature around the melting point (T-m), there is a mixed phase of the solidlike and liquidlike atoms in the surface layer. The mechanism of melting of crystalline silicon is different from that of Lennard-Jones crystals and monatomic glass with free surfaces due to the potentials used in simulation and due to sizes of models. (C) 2014 Elsevier B.V. All rights reserved.

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