Abstract
The relative stabilities of orthozoisite, Ca2Al3[O|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.
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Received: 20 March 2000 / Accepted: 26 February 2001
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Winkler, B., Milman, V. & Nobes, R. A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite. Phys Chem Min 28, 471–474 (2001). https://doi.org/10.1007/s002690100177
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DOI: https://doi.org/10.1007/s002690100177