Analysis of Semi-Empirical Interatomic Potentials Appropriate for Simulation of Crystalline and Liquid Al and Cu

Published

September 30, 2008

Author(s)

M I. Mendelev, M J. Kramer, Chandler Becker, M Asta

Abstract

The application of embedded atom method (EAM) interatomic potentials is the study of crystallization kinetics from deeply undercooled melts is investigated, focusing on two fcc metals: Al and Cu. For this application, in addition to the crystalline properties that are most commonly fit to in its development it is important that the interatomic potential accurately reproduces melting properties and liquid structure. To test the accuracy of published potentials and to guide the development of new potentials in this work, we have performed first-principles calculations to augment property databases and undertaken new experimental measurements of the Al and Cu liquid structure factors by X-Ray diffraction. We demonstrate that the previously published EAM potentials considered in this work predict a liquid structure that is too strongly ordered relative to the measured data. We develop new EAM potentials for Al and Cu to improve the agreement with our first-principles and measured diffraction data. Further, we calculate the liquid diffusivities for all potentials and find that this quantity correlates well with the liquid structure. Finally, we perform molecular dynamics simulations of crystal nucleation from the liquid during quenching at constant cooling rate.

Citation

Analysis of Semi-Empirical Interatomic Potentials Appropriate for Simulation of Crystalline and Liquid Al and Cu

Volume

88

Pub Type

Others

Citation

Mendelev, M. , Kramer, M. , Becker, C. and Asta, M. (2008), Analysis of Semi-Empirical Interatomic Potentials Appropriate for Simulation of Crystalline and Liquid Al and Cu, Analysis of Semi-Empirical Interatomic Potentials Appropriate for Simulation of Crystalline and Liquid Al and Cu (Accessed April 24, 2024)