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American Mineralogist; January 2007; v. 92; no. 1; p. 174-178; DOI: 10.2138/am.2007.2210
© 2007 Mineralogical Society of America
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Effect of cation ordering and pressure on spinel elasticity by ab initio simulation

Li Li1,2,*, Philippe Carrez2 and Donald Weidner1,2

1 Mineral Physics Institute, Department of Geosciences, State University of New York at Stony Brook, Stony Brook, New York 11794-2100, U.S.A.
2 Laboratoire de Structure et Propriétés del’Etat Solide, CNRS UMR 8008, Université des Sciences et Technologies de Lille, F-59655, Villeneuve d’Ascq Cedex, France

Correspondence: * E-mail: lilli{at}ic.sunysb.edu

We present here a first principle computational study of the effect of cation disorder on the elasticity of spinel. Our calculated elastic moduli and structural parameters are comparable with reported experimental and theoretical results. We find that bulk modulus for MgAl2O4 spinel does not soften at pressure as high as 27 GPa, while shear modulus cS [1/2(c11 – c12)] decreases with pressure. Disorder increases both the bulk modulus and shear modulus in aluminate spinel, but decreases both for the silicate spinel. The elastic properties of ringwoodite are significantly affected by Si-Mg disorder; a 10% disorder decreases the seismic velocities by 3–5%. Thus, a small amount of disorder will significantly affect seismic observations.

Key Words: Spinel • first principle model • elastic anisotropy • cation disorder




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American Mineralogist, February 1, 2008; 93(2-3): 470 - 476.
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F. Nestola, T. B. Ballaran, T. Balic-Zunic, F. Princivalle, L. Secco, and A. Dal Negro
Comparative compressibility and structural behavior of spinel MgAl2O4 at high pressures: The independency on the degree of cation order
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