Molecular Dynamics Study of Elastic Constants and Thermodynamic Properties of Zinc-Blend Ni
Elastic constants and thermodynamic properties of zinc blend Ni are calculated using a molecular dynamics simulation based on Tersoff empirical interatomic potential. We find that the elastic modulus C44 is in good agreement with the theoretical calculations and experiment while C12 is around 3% bigger and C11 is around 35% bigger than the other theoretical and experimental data. Thermal expansion coefficient, specific heat capacity at constant volume and thermal conductivity are in very good agreement with experimental data.
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Document Type: Research Article
Publication date: November 1, 2011
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