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2016--Wilson-S-R-Mendelev-M-I--Mg

Citation: S.R. Wilson, and M.I. Mendelev (2016), "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals", The Journal of Chemical Physics, 144(14), 144707. DOI: 10.1063/1.4946032.
Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Notes: This potential is a variant of D.Y. Sun, M.I. Mendelev, C.A. Becker, K. Kudin, T. Haxhimali, M. Asta, J.J. Hoyt, A. Karma, and D.J. Srolovitz, "Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg," Phys. Rev. B, 73, 024116 (2006), except that the free surface energy was increased (it was too small in the original potential which led to spontaneous cavitation in molecular dynamics simulations of the liquid phase). The reference was updated on 12 Mar. 2018.

LAMMPS pair_style eam/fs (2016--Wilson-S-R--Mg--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission.
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Date Created: October 5, 2010 | Last updated: April 26, 2019