Quasi ab initio molecular dynamic study of Cu melting

QC 20100525
We have investigated the melting of Cu theoretically by means of a molecular dynamic method employing the Sutton-Chen model for the interatomic interaction. This interaction has been fitted to reproduce results from first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method for the bcc, fee, hcp, and liquid configurations. No experimental data were used to tune the potential. A large number of properties including equation of state, melting temperature, high-pressure melting curve, change of volume and entropy at melting, liquid structure, diffusion coefficient in liquid, and vacancy formation energy are all in good agreement with experimental data. Inclusion of the full potential energy of a liquid configuration in the fitting procedure is critical for obtaining good agreement with experiment. Different ways to calculate the melting transition are shown to produce very different results. The use of a large number of particles in combination with the solid-liquid interface as an initial configuration in the simulation is essential in order to obtain the correct melting temperatures.

Ingår i:Physical Review B. Condensed Matter and Materials Physics61:6, s. 3838-38441098-01211550-235X

Av författaren/redakt...: Belonoshko, Anat ...; Ahuja, R.; Eriksson, O.; Johansson, Börje

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