Anharmonic Properties of Aluminum from Direct Free Energy Interpolation Method

ZG Zhao and JS Sun and XL Zhang and HF Yang and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 67, 590-594 (2017).

DOI: 10.1088/0253-6102/67/5/590

We compare the direct free energy interpolation (DFEI) method and the quasi-harmonic approximation (QHA) in calculating of the equation of states and thermodynamic properties of prototype Al. The Gibbs free energy of Al is calculated using the DFEI method based on the high- temperature phonon density of states reduced from classical molecular dynamics simulations. Then, we reproduce the thermal expansion coefficients, the specific heat, the isothermal bulk modulus of Al accurately. By comparing the results from the DFEI method and the QHA, we find that the DFEI method is indeed more accurate in calculating anharmonic properties than the QHA.

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