4.5 Article

Modeling non-harmonic behavior of materials from experimental inelastic neutron scattering and thermal expansion measurements

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 28, Issue 38, Pages -

Publisher

IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/28/38/385201

Keywords

anharmonicity; aluminum; FeSi; free energy; entropy; inelastic neutron scattering; thermal expansion

Funding

  1. Office of Science Early Career Research Program
  2. MCEER

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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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