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APS » Journals » Phys. Rev. Lett. » Volume 65 » Issue 26
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Phys. Rev. Lett. 65, 3309–3312 (1990)

Structural properties of α-quartz near the amorphous transition

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James R. Chelikowsky, H. E. King, Jr., N. Troullier, José Lus Martins, and J. Glinnemann
Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455
Corporate Research Science Laboratories, Exxon Research and Engineering Company, Annandale, New Jersey 08801
Institute for Crystallography, Rheinisch-Westfälische Technische Hochschule Aachen, D-5100 Aachen, Federal Republic of Germany

Received 7 September 1990; published in the issue dated 24 December 1990

Quartz undergoes a gradual transition with pressure from a crystalline to an amorphous state. The mechanism for this pressure-induced transition is not well understood. By combining new experimental pressure data and recently developed theoretical methods, we have determined the structural properties of α-quartz near and above this transition. We suggest that highly unfavorable interpolyhedral anion-anion distances, which occur at the transition pressure, play a key role in driving the transition.

© 1990 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.65.3309
DOI:
10.1103/PhysRevLett.65.3309
PACS:
64.70.Kb, 61.50.Lt, 62.50.+p, 64.30.+t
 
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