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