Experimental and theoretical identification of a new high-pressure phase of silica

L. S. Dubrovinsky, S. K. Saxena (), P. Lazor, R. Ahuja, O. Eriksson, J. M. Wills and B. Johansson
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L. S. Dubrovinsky: *Theoretical Geochemistry Program, Institute of Earth Sciences, Uppsala University
S. K. Saxena: *Theoretical Geochemistry Program, Institute of Earth Sciences, Uppsala University
P. Lazor: *Theoretical Geochemistry Program, Institute of Earth Sciences, Uppsala University
R. Ahuja: Condensed Matter Theory Group, Uppsala University
O. Eriksson: Condensed Matter Theory Group, Uppsala University
J. M. Wills: Los Alamos Laboratory
B. Johansson: Condensed Matter Theory Group, Uppsala University

Nature, 1997, vol. 388, issue 6640, 362-365

Abstract: Abstract Following the discovery of stishovite (the highest-pressure polymorph of silica known from natural samples), many attempts have been made to investigate the possible existence of denser phases of silica at higher pressures. Based on the crystal structures observed in chemical analogues of silica1,2,3, high-pressure experiments on silica4,5,6,7,8,9,10,11 and theoretical studies12,13,14,15,16, several possible post-stishovite phases have been suggested. But the likely stable phase of silica at pressures and temperatures representative of Earth's lower mantle remains uncertain. Here we report the results of an X-ray diffraction study of silica that has been heated to temperatures above ∼2,000 K and maintained at pressures between 68 and 85 GPa. We observe the occurrence of a new high-pressure phase which we identify with the aid of first-principles total-energy calculations. The structure of this phase (space group Pnc2) is intermediate between the α-PbO2 and ZrO2 structures, and is denser than other known silica phases.

Date: 1997
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DOI: 10.1038/41066

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