Pressure dependence of the structural properties of. alpha. -quartz near the amorphous transition

Journal Article · Mon Jul 01 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.44.489· OSTI ID:5689575

Chelikowsky, J R; Troullier, N; Martins, J L ^[1]; King, Jr, H E ^[2]

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1. Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455 (USA)
2. Corporate Research Science Laboratories, Exxon Research and Engineering Company, Annandale, New Jersey 08801 (USA)

Silicon dioxide exists in a number of structures. The lowest-energy structure is that of {alpha}-quartz. We predict the structural properties of {alpha}-quartz as a function of pressure via total-energy calculations. The calculations are based on recently developed pseudopotentials constructed within the local-density approximation. In addition, we examine the structural properties of {alpha}-quartz near an order-disorder transition. Quartz undergoes a gradual transition with pressure from a crystalline to an amorphous state. The driving mechanism for this pressure-induced transition is not well understood. We suggest that highly unfavorable interpolyhedral oxygen-oxygen distances, which occur in {alpha}-quartz at the transition pressure, play a key role in driving the transition.

• DOE Contract Number: FG02-89ER45391
• OSTI ID: 5689575
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 44:2; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CHALCOGENIDES
COVALENCE
CRYSTAL-PHASE TRANSFORMATIONS
DENSITY
FUNCTIONALS
FUNCTIONS
MINERALS
ORDER-DISORDER TRANSFORMATIONS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
PRESSURE DEPENDENCE
QUARTZ
SILICON COMPOUNDS
SILICON OXIDES
VARIATIONAL METHODS