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- W2078330402 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." @default.
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- W2078330402 title "<i>Ab initio</i>calculation of the thermodynamic properties and atomic temperature factors of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>α-quartz and stishovite" @default.
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- W2078330402 doi "https://doi.org/10.1103/physrevb.51.8610" @default.
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