Thermal conductivity of crystalline quartz from classical simulations
- Authors
- Yoon, Young-Gui; Car, Roberto; Srolovitz, David J.; Scandolo, Sandro
- Issue Date
- Jul-2004
- Publisher
- American Physical Society
- Citation
- Physical Review B - Condensed Matter and Materials Physics, v.70, no.1, pp 012302 - 1
- Pages
- -12300
- Journal Title
- Physical Review B - Condensed Matter and Materials Physics
- Volume
- 70
- Number
- 1
- Start Page
- 012302
- End Page
- 1
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/26205
- DOI
- 10.1103/PhysRevB.70.012302
- ISSN
- 0163-1829
- 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.
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- Appears in
Collections - College of Natural Sciences > Department of Physics > 1. Journal Articles
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