Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulation

被引:16
作者
Rozas, R. E. [1 ,2 ]
Demirag, A. D. [1 ]
Toledo, P. G. [3 ,4 ]
Horbach, J. [1 ]
机构
[1] Univ Dusseldorf, Inst Theoret Phys Soft Matter 2, Univ Str 1, D-40225 Dusseldorf, Germany
[2] Univ Bio Bio, Dept Phys, Ave Collao 1202,POB 5C, Concepcion, Chile
[3] Univ Concepcion, Dept Chem Engn, POB 160-C,Correo 3, Concepcion, Chile
[4] Univ Concepcion, Surface Anal Lab ASIF, POB 160-C,Correo 3, Concepcion, Chile
关键词
EMBEDDED-ATOM-METHOD; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; DENDRITIC SOLIDIFICATION; TRANSITION-METALS; NICKEL; ALLOYS; DIFFUSION; BREAKDOWN; ELEMENTS;
D O I
10.1063/1.4960771
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. Published by AIP Publishing.
引用
收藏
页数:11
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