Molecular Dynamics Simulation on Mechanics of Mg2Si Nanofilm

R Yu and SY Yang and PC Zhai and LS Liu, JOURNAL OF ELECTRONIC MATERIALS, 42, 1458-1462 (2013).

DOI: 10.1007/s11664-012-2289-x

Molecular dynamics simulation has been carried out to study the mechanical properties of Mg2Si nanofilm. For the binary thermoelectric material Mg2Si with antifluorite crystal structure, a modified Morse potential energy function in which the bond-angle deformation has been taken into account is developed and employed to describe the atomic interactions to shed light on its mechanical properties. In the simulation, the radial distribution function of Mg2Si nanofilm is computed to validate its crystal structure, and the stress-strain responses of the nanofilm are examined at room temperature. It is found that the mechanical properties of Mg2Si nanofilm are quite different from those of bulk Mg2Si due to the impact of surface atoms of the nanostructures. The size effect and the temperature effect on the mechanical properties of Mg2Si nanofilm are discussed in detail.

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