Thermal conductivity of crystalline quartz from classical simulations

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

doi:10.1103/PhysRevB.70.012302

Thermal conductivity of crystalline quartz from classical simulations

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

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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 language	English (US)
Article number	012302
Pages (from-to)	012302-1-012302-4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	70
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.70.012302
State	Published - Jul 2004

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.70.012302

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title = "Thermal conductivity of crystalline quartz from classical simulations",

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.",

author = "Yoon, {Young Gui} and Roberto Car and Srolovitz, {David J.} and Sandro Scandolo",

note = "Funding Information: This work was supported by NASA under Grant No. NAG3-2665. Computer time was provided by the W. M. Keck Computational Materials Science Laboratory. S.S. and Y.-G.Y. ackowledge useful discussions with Paul Tangney.",

year = "2004",

month = jul,

doi = "10.1103/PhysRevB.70.012302",

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AU - Yoon, Young Gui

AU - Car, Roberto

AU - Srolovitz, David J.

AU - Scandolo, Sandro

N1 - Funding Information: This work was supported by NASA under Grant No. NAG3-2665. Computer time was provided by the W. M. Keck Computational Materials Science Laboratory. S.S. and Y.-G.Y. ackowledge useful discussions with Paul Tangney.

PY - 2004/7

Y1 - 2004/7

N2 - 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.

AB - 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.

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Thermal conductivity of crystalline quartz from classical simulations

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