Atomistic comparison of volume-dependent melt properties from four models of aluminum

TitleAtomistic comparison of volume-dependent melt properties from four models of aluminum
Publication TypeJournal Article
Year of Publication2010
AuthorsBecker CA, Kramer MJ
Journal TitleModelling and Simulation in Materials Science and Engineering
Volume18
Pages074001
Date Published10
ISBN Number0965-0393
Accession NumberISI:000282130700002
Keywordsal, alloys, collective dynamics, density, diffraction, high-temperature, initio molecular-dynamics, interatomic potentials, simple liquid-metals, transition-metals
Abstract

With the increasing use of simulations in materials research and design, it is important to quantify the differences between, and accuracy of, models used in these simulations. Here we present the results of such a comparison for four embedded-atom models of aluminum that were optimized to have good liquid properties, particularly the melting temperatures. The effects of temperature and volume are systematically examined in the melts for bulk thermodynamic quantities, pair correlation functions and structure factors and diffusion coefficients for each interatomic potential. Where possible, these are then compared with experimental values. We find quantitative differences in the properties determined from the various interatomic potentials despite the fact that they were fit with similar sets of data.

URL<Go to ISI>://000282130700002
DOI10.1088/0965-0393/18/7/074001