First-principle and molecular dynamics calculations for physical properties of Ni-Sn alloy system

LH Li and WL Wang and B Wei, COMPUTATIONAL MATERIALS SCIENCE, 99, 274-284 (2015).

DOI: 10.1016/j.commatsci.2014.11.031

The structural, elastic, vibrational and thermodynamic properties of binary Ni-Sn compounds are investigated by first-principle ( FP) calculations. A set of modified embedded atom method (MEAM) potential for Ni-Sn system is proposed on the basis of the FP energy-volume relationships for the three compounds hP8-Ni3Sn, oP20-Ni3Sn2 and mC14-Ni3Sn4. The polycrystalline elastic properties of Ni-Sn compounds generally decrease with the increase of Sn atom fractions, and all of the isotropic intermetallics exhibit some extent of intrinsic ductility. Among all the structures, oP20-Ni3Sn2 has the highest degree of isotropy, whereas the others show different degrees of anisotropy. The high temperature phase cF16-Ni3Sn is both mechanically and dynamically unstable at ambient condition. By considering the lattice vibrations under quasiharmonic phonon or Debye approximation, the thermodynamic properties of Ni-Sn compounds such as the enthalpies and specific heats can be well predicted from FP or MEAM calculations as well as the finite temperature molecular dynamics simulations. Furthermore, the high temperature properties such as the surface tensions of Ni-Sn alloys can also be calculated from the MEAM potential. (C) 2014 Elsevier B.V. All rights reserved.

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