Parameterization of energy and interactions in garnets : End-member properties

@inproceedings{Orroxsl2007ParameterizationOE,
  title={Parameterization of energy and interactions in garnets : End-member properties},
  author={G. Orroxsl and l'Nn P. F. Scrurot},
  year={2007}
}
  • G. Orroxsl, l'Nn P. F. Scrurot
  • Published 2007
We present results of static lattice energy and vibrational energy calculations for the 12 garnet end-members in the system (Ca,Mg,Mn,Fe)r(AI,Cr,Fe)rSi3Or2. The structure of the end-member phases was first simulated with the aid of expressions of the Novak-Gibbs type followed by a distance least-squares treatment (DLS), with an appropriate choice of the ionic radii of the cations in the crystal structure. The high-P garnet structure was simulated with the assumption that cation-to-O distances… CONTINUE READING

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