Structural transformation, intermediate-range order, and dynamical behavior of SiO[sub 2] glass at high pressures
- Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy and Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803-4001 (United States)
- Universidade Federal de Sao Carlos, 13560 Sao Carlos, Sao Paulo (Brazil)
Pressure-induced structural transformation in SiO[sub 2] glass is investigated with molecular dynamics. At high densities, the height of the first sharp diffraction peak is considerably diminished, its position changes from 1.6 to 2.2 A[sup [minus]1], and a new peak appears at 2.85 A[sup [minus]1]. At twice the normal density, the Si-O bond length increases, the Si-O coordination changes from 4 to 6, and the O-Si-O band angle changes from 109[degree] to 90[degree]. This is a tetrahedral to octahedral transformation, which was reported recently by Meade, Hemley, and Mao [Phys. Rev. Lett. 69, 1387 (1992)]. Results for phonon density of states also reveal significant changes at high pressures.
- DOE Contract Number:
- FG05-92ER45477
- OSTI ID:
- 5774155
- Journal Information:
- Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 71:19; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
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360602* -- Other Materials-- Structure & Phase Studies
BOND ANGLE
BOND LENGTHS
COHERENT SCATTERING
COMPUTERIZED SIMULATION
COORDINATION NUMBER
DENSITY
DIFFRACTION
DIMENSIONS
GLASS
LENGTH
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
PHONONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
QUASI PARTICLES
SCATTERING
SILICATES
SILICON COMPOUNDS
SIMULATION
X-RAY DIFFRACTION