In her latest study Claudia Stangarone carried out ab initio hybrid Hartree-Fock/Density Functional Theory simulations to determine the structure and vibrational modes of zircon, ZrSiO4, as a function of different applied strains. In her manuscript published in European Journal of Mineralogy Claudia has determined the components of the phonon-mode Grüneisen tensors of zircon which reproduce the change in measured Raman shifts with pressure. This allows using the determined Grüneisen tensor to convert Raman shifts measured from zircon inclusions in metamorphic rocks into strains that in turn can be used to determine the metamorphic conditions at the time that the inclusion was trapped. Because of the strong anisotropy in the thermal pressure of zircon, the phonon-mode Grüneisen tensor is not able to reproduce the temperature-induced changes in Raman shifts. But since zircon inclusions are normally measured at room conditions this does not prevent the calculation of their entrapment conditions.
The manuscript is available at the European Journal of Mineralogy website.