The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Ab initio calculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite
Abstract
The constant-volume specific heat, the entropy, the phonon contributions to internal energy and Helmholtz free energy, and the atomic temperature factors of \ensuremath{\alpha}-quartz and stishovite, two allotropic forms of ${\mathrm{SiO}}_{2}$, 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. \ensuremath{\alpha}-quartz has more accessible phonon states at low temperatures, while stishovite has larger contributions to the thermodynamic functions from the zero-point motion.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Structure and elastic properties of quartz at pressure
Levien, L., Prewitt, C. T., & Weidner, D. J. (1980) · American Mineralogist · Cited by 607
Gonze, X., Allan, D. C., & Teter, M. P. (1992) · Physical Review Letters · doi:10.1103/physrevlett.68.3603 · Cited by 484
Self-citationThermal Vibrations in Crystallography
O'Connor, D. A. (1975) · Physics Bulletin · doi:10.1088/0031-9112/26/11/033 · Cited by 328
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Gonze, X., Charlier, J.-C., Allan, D. C., & Teter, M. P. (1994) · Physical Review B · doi:10.1103/physrevb.50.13035 · Cited by 285
Self-citationRefinement of the crystal structure of low-quartz
Le Page, Y., & Donnay, G. (1976) · Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry · doi:10.1107/s0567740876007966 · Cited by 259
Thermodynamics and lattice vibrations of minerals: 2. Vibrational characteristics of silicates
Kieffer, S. W. (1979) · Reviews of Geophysics · doi:10.1029/rg017i001p00020 · Cited by 225
Holm, J. L., Kleppa, O. J., & Westrum, E. F. (1967) · Geochimica et Cosmochimica Acta · doi:10.1016/0016-7037(67)90003-8 · Cited by 170
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Cited by
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
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Metadata
- Authors
- Lee, C., & Gonze, X.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1995-04-01
- Volume
- 51
- Issue
- 13
- Pages
- 8610-8613
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2078330402
- Cited by
- 344
- References
- 14
- FWCI
- 4.34
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lee, C., & Gonze, X. (1995). Ab initio calculation of the thermodynamic properties and atomic temperature factors ofSiO2α-quartz and stishovite. Physical Review B. https://doi.org/10.1103/physrevb.51.8610
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