Thermal conductivity of crystalline quartz from classical simulations

Young Gui Yoon, Roberto Car, David J. Srolovitz, Sandro Scandolo

Research output: Contribution to journalArticle

67 Scopus citations

Abstract

We calculate the thermal conductivity of crystalline α- and β-quartz in the high-temperature range (500 K to 1100 K) using nonequilibrium molecular dynamics simulations and an empirical interatomic potential. We find that finite-size effects associated with the nonequilibrium dynamics are not negligible, which implies that reliable results for the bulk thermal conductivity of quartz must be obtained by extrapolation to infinite sizes. The calculated thermal conductivity is nearly temperature independent over a wide range of temperature, in agreement with experiment.

Original languageEnglish (US)
Article number012302
Pages (from-to)012302-1-012302-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number1
DOIs
StatePublished - Jul 1 2004

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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