Atomistic comparison of volume-dependent melt properties from four models of aluminum
CA Becker and MJ Kramer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18, 074001 (2010).
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.
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