Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 α-quartz and stishovite

Changyol Lee, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

267 Citations (Scopus)

Abstract

The constant-volume specific heat, the entropy, the phonon contributions to internal energy and Helmholtz free energy, and the atomic temperature factors of α-quartz and stishovite, two allotropic forms of SiO2, are calculated as a function of temperature from ab initio phonon band structures. Available experimental data agree with our calculated values over a wide range of temperature. α-quartz has more accessible phonon states at low temperatures, while stishovite has larger contributions to the thermodynamic functions from the zero-point motion.

Original languageEnglish
Pages (from-to)8610-8613
Number of pages4
JournalPhysical Review B
Volume51
Issue number13
DOIs
Publication statusPublished - 1995
Externally publishedYes

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