期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 28, 期 38, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/28/38/385201
关键词
anharmonicity; aluminum; FeSi; free energy; entropy; inelastic neutron scattering; thermal expansion
资金
- Office of Science Early Career Research Program
- MCEER
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and the phonon density of states. These experimentally-derived quantities are valuable to benchmark first-principles theoretical predictions of harmonic and non-harmonic thermal behaviors using perturbation theory, ab initio molecular-dynamics, or Monte-Carlo simulations. We illustrate this analysis by computing the harmonic, dilational, and anharmonic contributions to the entropy, internal energy, and free energy of elemental aluminum and the ordered compound FeSi over a wide range of temperature. Results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.
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