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Elastic properties of six silicate garnet end members from accurate ab initio simulations

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An Erratum to this article was published on 29 November 2013

Abstract

The elastic properties of six silicate garnet end members, among the most important rock-forming minerals, are investigated here for the first time via accurate ab initio theoretical simulations. The Crystal program is used, which works within periodic boundary conditions and allows for all-electron basis sets to be adopted. From the computed elastic tensor, Christoffel’s equation is solved along a set of crystallographic directions in order to fully characterize the seismic wave velocity anisotropy in such materials. Polycrystalline isotropic aggregate elastic properties are derived from the computed single-crystal data via the Voigt-Reuss-Hill averaging procedure. Transferability of the elastic properties from end members to their solid solutions with different chemical compositions is also addressed.

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Acknowledgments

The authors want to express their gratitude to Dr. Donato Belmonte for kind and enlightening discussions. Ms. Elisa Albanese is kindly acknowledged for her contribution to the implementation of the Christoffel’s equation. The CINECA Award N. HP10BLSOR4-2012 is acknowledged for the availability of high-performance computing resources and support. Improvements of the Crystal09 code in its massive-parallel version was made possible thanks to the PRACE proposal no. 2011050810.

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  1. Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Università di Torino, via Giuria 5, 10125, Torino, Italy

    Alessandro Erba, Agnes Mahmoud, Roberto Orlando & Roberto Dovesi

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  1. Alessandro Erba
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  2. Agnes Mahmoud
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  3. Roberto Orlando
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  4. Roberto Dovesi
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Correspondence to Alessandro Erba.

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Erba, A., Mahmoud, A., Orlando, R. et al. Elastic properties of six silicate garnet end members from accurate ab initio simulations. Phys Chem Minerals 41, 151–160 (2014). https://doi.org/10.1007/s00269-013-0630-4

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