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- W2029210007 abstract "Silicon dioxide exists in a number of structures. The lowest-energy structure is that of ensuremath{alpha}-quartz. We predict the structural properties of ensuremath{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 ensuremath{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 ensuremath{alpha}-quartz at the transition pressure, play a key role in driving the transition." @default.
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- W2029210007 date "1991-07-01" @default.
- W2029210007 modified "2023-10-11" @default.
- W2029210007 title "Pressure dependence of the structural properties of α-quartz near the amorphous transition" @default.
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- W2029210007 doi "https://doi.org/10.1103/physrevb.44.489" @default.
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