A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite |
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| Authors: | B Winkler V Milman R H Nobes |
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| Institution: | (1) Kristallographie/Institut für Geowissenschaften Olshausenstr, 40 24098 Kiel, Germany e-mail: bjoern@min.uni-kiel.de, DE;(2) Molecular Simulations Inc., The Quorum, Barnwell Road, Cambridge CB5 8RE, UK, GB;(3) Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park Uxbridge UB11 1AB, UK, GB |
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| Abstract: | The relative stabilities of orthozoisite, Ca2Al3O|OH|Si2O7|SiO4], space group Pnma, and the monoclinic polymorph, clinozoisite, space group P21/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 Bortho=117.5(1.7) GPa and Bclino=136(4) GPa.
Received: 20 March 2000 / Accepted: 26 February 2001 |
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| Keywords: | Quantum mechanical calculations Fe-free clinozoisite Orthozoisite |
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