A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite.

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Winkler, B., Milman, V. and Nobes, R. H. (2001) A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite. Physics and Chemistry of Minerals, 28 (7). pp. 471-474. DOI 10.1007/s002690100177.

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Abstract

The relative stabilities of orthozoisite, Ca2Al3[O \ OH \ Si2O7\ SiO4], space group Pnma, and the monoclinic polymorph, clinozoisite, space group P2(1)/m, have been investigated using calculations based on density functional theory. It is found that orthozoisite is more stable than clinozoisite by about 1 kJ mol(-1) at zero pressure in the athermal limit. The bulk moduli of the two polymorphs have been calculated to be B-ortho = 117.5(1.7) GPa and B-clino = 136(4) GPa.

Document Type: Article
Keywords: quantum mechanical calculations Fe-free clinozoisite orthozoisite generalized gradient approximation ab-initio pseudopotentials pressure zoisite minimization temperature formalism behavior exchange
Research affiliation: Kiel University
Refereed: No
Date Deposited: 02 Feb 2012 07:33
Last Modified: 23 Sep 2019 20:22
URI: https://oceanrep.geomar.de/id/eprint/16332

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