Structural and elastic properties of fcc/fcc metallic multilayers: A molecular-dynamics study

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Abstract
Interplanar and intraplanar spacings as well as the elastic constants of fcc/fcc metallic multilayers stacked along [001] were determined via variable-cell molecular-dynamics simulation in (HtN) and (EhN) ensembles at room temperature. Qualitative differences in the structural and elastic properties of the multilayers, simulated using various 12-6 Lennard-Jones potentials, were observed. The anomalous behavior of the elastic constants and the biaxial modulus was linked to the modulation wavelength dependence of various structural parameters. The importance of the fluctuation contributions for the calculation of the full elastic constants is demonstrated.