Thermal conductivity of crystalline quartz from classical simulations

被引：82

作者：

Yoon, YG ^{[1
]}

Car, R

Srolovitz, DJ

Scandolo, S

机构：

[1] Princeton Univ, Princeton Inst Sci & Technol Mat, Princeton, NJ 08540 USA

[2] Abdus Salam Intl Ctr Theoret Phys, I-34014 Trieste, Italy

[3] INFM Democritos Natl Simulat Ctr, I-34014 Trieste, Italy

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 01期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1103/PhysRevB.70.012302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate the thermal conductivity of crystalline alpha- and beta-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.

引用

页码：012302 / 1

页数：4

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