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.
Elastic properties of six silicate garnet end members from accurate ab initio simulations.
ERBA, ALESSANDRO;MAHMOUD, AGNES NORA;ORLANDO, Roberto;DOVESI, Roberto
2014-01-01
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.File | Dimensione | Formato | |
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