Phonon scattering in the complex strain field of a dislocation in PbTe

Yandong Sun, Yanguang Zhou, Ramya Gurunathan, Jin Yu Zhang, Ming Hu, Wei Liu*, Ben Xu, G. Jeffrey Snyder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the phonon-strain interaction due to the complex, inhomogeneous, and long-distance features of the strain field in real materials. Dislocations provide us with an excellent model to investigate these inhomogeneous strain fields. In this study, non-equilibrium molecular dynamics simulations were used to study the lattice thermal conductivity of PbTe under different strain statuses tuned by dislocation densities. The extended 1D McKelvey-Shockley flux method was used to analyze the frequency dependence of phonon scattering in the inhomogeneously strained regions of dislocations. A spatially resolved phonon dislocation scattering process was shown, where the unequal strain in different regions affected the magnitude and frequency-dependence of the scattering rate. Our study not only advances the knowledge of strain scattering of phonon propagation but offers fundamental guidance on optimizing thermal management by structure design.

Original languageEnglish (US)
Pages (from-to)8506-8514
Number of pages9
JournalJournal of Materials Chemistry C
Issue number27
StatePublished - Jul 21 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry


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