Rethinking phonons: The issue of disorder
10.1038/s41524-017-0052-9
Crossref journal-article
Springer Science and Business Media LLC
npj Computational Materials (297)
Abstract

AbstractCurrent understanding of phonons treats them as plane waves/quasi-particles of atomic vibration that propagate and scatter. The problem is that conceptually, when any level of disorder is introduced, whether compositional or structural, the character of vibrational modes in solids changes, yet nearly all theoretical treatments continue to assume phonons are still waves. For example, the phonon contributions to alloy thermal conductivity (TC) rely on this assumption and are most often computed from the virtual crystal approximation (VCA). Good agreement is obtained in some cases, but there are many instances where it fails—both quantitatively and qualitatively. Here, we show that the conventional theory and understanding of phonons requires revision, because the critical assumption that all phonons/normal modes resemble plane waves with well-defined velocities is no longer valid when disorder is introduced. Here we show, surprisingly, that the character of phonons changes dramatically within the first few percent of impurity concentration, beyond which phonons more closely resemble the modes found in amorphous materials. We then utilize a different theory that can treat modes with any character and experimentally confirm its new insights.

Bibliography

Seyf, H. R., Yates, L., Bougher, T. L., Graham, S., Cola, B. A., Detchprohm, T., Ji, M.-H., Kim, J., Dupuis, R., Lv, W., & Henry, A. (2017). Rethinking phonons: The issue of disorder. Npj Computational Materials, 3(1).

Authors 11
  1. Hamid Reza Seyf (first)
  2. Luke Yates (additional)
  3. Thomas L. Bougher (additional)
  4. Samuel Graham (additional)
  5. Baratunde A. Cola (additional)
  6. Theeradetch Detchprohm (additional)
  7. Mi-Hee Ji (additional)
  8. Jeomoh Kim (additional)
  9. Russell Dupuis (additional)
  10. Wei Lv (additional)
  11. Asegun Henry (additional)
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Dates
Type When
Created 7 years, 9 months ago (Nov. 8, 2017, 7:57 a.m.)
Deposited 1 month, 3 weeks ago (June 26, 2025, 6:46 p.m.)
Indexed 2 weeks, 1 day ago (Aug. 6, 2025, 8 a.m.)
Issued 7 years, 9 months ago (Nov. 16, 2017)
Published 7 years, 9 months ago (Nov. 16, 2017)
Published Online 7 years, 9 months ago (Nov. 16, 2017)
Funders 0

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@article{Seyf_2017, title={Rethinking phonons: The issue of disorder}, volume={3}, ISSN={2057-3960}, url={http://dx.doi.org/10.1038/s41524-017-0052-9}, DOI={10.1038/s41524-017-0052-9}, number={1}, journal={npj Computational Materials}, publisher={Springer Science and Business Media LLC}, author={Seyf, Hamid Reza and Yates, Luke and Bougher, Thomas L. and Graham, Samuel and Cola, Baratunde A. and Detchprohm, Theeradetch and Ji, Mi-Hee and Kim, Jeomoh and Dupuis, Russell and Lv, Wei and Henry, Asegun}, year={2017}, month=nov }