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

Bansal, Dipanshu; Aref, Amjad; Dargush, Gary; Delaire, Olivier A.

doi:10.1088/0953-8984/28/38/385201

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

Journal Article · Wed Jul 20 00:00:00 EDT 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/38/385201· OSTI ID:1311243

Bansal, Dipanshu ^[1]; Aref, Amjad ^[2]; Dargush, Gary ^[2]; Delaire, Olivier A. ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. at Buffalo, NY (United States)
Duke Univ., Durham, NC (United States)

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. In this study, 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. Our results agree well with previous data in the literature and provide an efficient approach to estimate anharmonic effects in materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1311243

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 38; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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

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