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Author Rozas, R. E. ♦ Demiraǧ, A. D. ♦ Horbach, J. ♦ Toledo, P. G.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ EXPERIMENTAL DATA ♦ LIQUIDS ♦ MELTING POINTS ♦ MOLECULAR DYNAMICS METHOD ♦ SIMULATION ♦ STRUCTURE FACTORS ♦ THERMAL DIFFUSIVITY
Abstract Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss the validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-08-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 6


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