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Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer

T Tadano1, Y Gohda, S Tsuneyuki

  • 1Department of Physics, The University of Tokyo, Tokyo 113-0033, Japan.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|May 15, 2014
PubMed
Summary

This study presents a new method for calculating crystal anharmonic force constants using molecular dynamics. The approach accurately predicts thermal conductivity in silicon and thermoelectric materials.

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