Properties of liquid nickel: A critical comparison of EAM and MEAM calculations
2001; American Physical Society; Volume: 65; Issue: 2 Linguagem: Inglês
10.1103/physrevb.65.024209
ISSN1095-3795
AutoresF. J. Cherne, M. I. Baskes, Pierre A. Deymier,
Tópico(s)Theoretical and Computational Physics
ResumoIn this paper, we compare a variety of properties of liquid nickel calculated with two different embedded atom model functions [J. Cai and Y. Y. Ye, Phys. Rev. B 54, 8398 (1996); M. I. Baskes, J. I. Angelo, and N. R. Moody, in Hydrogen Effects on Material Behavior, edited by N. R. Moody and A. W. Thomson (The Minerals, Metals, and Materials Society, Warrendale, PA, 1995)] and four variations of the modified embedded atom (MEAM) model [M. I. Baskes, Mater. Chem. Phys. 50, 152 (1997)]. We report calculated values of the melting point and structure factors for each of the representative potentials. We calculate via equilibrium molecular dynamics the shear viscosity and self-diffusion coefficient. This study shows that the short-ranged MEAM potential can give a representative picture of liquid nickel.
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