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Effects of Ordering on the Thermal Properties of an Ni3Al Intermetallic Alloy System: A Molecular Dynamics Approach
並列摘要
Molecular dynamics simulations have been applied to investigate the effects of ordering on the thermal properties of an Ni3Al intermetallic alloy system. Semi-empirical potentials, based on the embedded atom method, have been employed to calculate the lattice parameter, energy per atom, and radial distribution functions for the Ni3Al intermetallic alloy system. Thermal properties, like the thermal coefficient of linear expansion, the specific heat, and the melting temperature, are deduced from the calculated parameters. Despite the simplicity of the model, the results are found to compare well with the experimental data. The effects of atomic short range order on these parameters have also been studied.
並列關鍵字
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