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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.