Physics and Chemistry of Minerals

, Volume 41, Issue 2, pp 151–160

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

  • Alessandro Erba
  • Agnes Mahmoud
  • Roberto Orlando
  • Roberto Dovesi
Original Paper

DOI: 10.1007/s00269-013-0630-4

Cite this article as:
Erba, A., Mahmoud, A., Orlando, R. et al. Phys Chem Minerals (2014) 41: 151. doi:10.1007/s00269-013-0630-4

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.

Keywords

Elastic constantsGarnetAb initio simulationElastic anisotropy

Copyright information

© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Alessandro Erba
    • 1
  • Agnes Mahmoud
    • 1
  • Roberto Orlando
    • 1
  • Roberto Dovesi
    • 1
  1. 1.Dipartimento di Chimica and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces)Università di TorinoTorinoItaly