A triclinic crystalline structure that exists between α-quartz and the high-pressure disordered phase at 22 GPa has been revealed from large-scale constant-pressure classical molecular-dynamics calculations. This phase, which is stable within a narrow pressure range and transforms to a disordered structure upon further compression, results from a shear distortion of α-quartz but maintains the same four-coordinated Si-O environment. The theoretical diffraction pattern computed from atom coordinates optimized using first-principles pseudopotential plane-wave calculations is in excellent agreement with the published experimental data.

Tse, J., Klug, D., Le Page, Y., Bernasconi, M. (1997). High-pressure four-coordinated structure of SiO2. PHYSICAL REVIEW. B, CONDENSED MATTER, 56(17), 10878-10881 [10.1103/PhysRevB.56.10878].

High-pressure four-coordinated structure of SiO2

Bernasconi, M
1997

Abstract

A triclinic crystalline structure that exists between α-quartz and the high-pressure disordered phase at 22 GPa has been revealed from large-scale constant-pressure classical molecular-dynamics calculations. This phase, which is stable within a narrow pressure range and transforms to a disordered structure upon further compression, results from a shear distortion of α-quartz but maintains the same four-coordinated Si-O environment. The theoretical diffraction pattern computed from atom coordinates optimized using first-principles pseudopotential plane-wave calculations is in excellent agreement with the published experimental data.
Articolo in rivista - Articolo scientifico
ab-initio simulations, high pressure, silica
English
1997
56
17
10878
10881
none
Tse, J., Klug, D., Le Page, Y., Bernasconi, M. (1997). High-pressure four-coordinated structure of SiO2. PHYSICAL REVIEW. B, CONDENSED MATTER, 56(17), 10878-10881 [10.1103/PhysRevB.56.10878].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/24560
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