Nobes, R. H., Akhmatskaya, E. V., Milman, V., Winkler, B. and Pickard, C. J. (2000) Structure and properties of aluminosilicate garnets and katoite: an ab initio study. Computational Materials Science, 17 (2-4). pp. 141-145. DOI 10.1016/s0927-0256(00)00011-2.

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Abstract

The structural properties of end-members of the aluminosilicate garnet family (pyrope, grossular, spessartine and almandine) and of one hydrogarnet (katoite) have been investigated as a function of applied pressure. The calculated static geometry, bulk modulus and its pressure derivative are in good agreement with available experimental data. The results of a systematic study of the effect of the size of the divalent cation on compressibility are presented. The bonding and dynamics of Mg in pyrope are investigated by using frozen phonon calculations.

Document Type:	Article
Keywords:	Garnet Hydrogarnet Pseudopotential Compressibility Phonons CASTEP
Research affiliation:	Kiel University
Refereed:	No
Date Deposited:	02 Feb 2012 09:12
Last Modified:	09 Oct 2012 03:55
URI:	https://oceanrep.geomar.de/id/eprint/16349

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