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

Authors
Winkler, B Milman, V Nobes, RH
Citation
B. Winkler et al., A theoretical investigation of the relative stabilities of Fe-free clinozoisite and orthozoisite, PHYS CHEM M, 28(7), 2001, pp. 471-474
Citations number
31
Categorie Soggetti
Earth Sciences
Journal title
PHYSICS AND CHEMISTRY OF MINERALS
ISSN journal
03421791 → ACNP
Volume
28
Issue
7
Year of publication
2001
Pages
471 - 474
Database
ISI
SICI code
0342-1791(200108)28:7<471:ATIOTR>2.0.ZU;2-5
Abstract
The relative stabilities of orthozoisite, Ca2Al3[O \ OH \ Si2O7\ SiO4], spa ce 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 a bout 1 kJ mol(-1) at zero pressure in the athermal limit. The bulk moduli o f the two polymorphs have been calculated to be B-ortho = 117.5(1.7) GPa an d B-clino = 136(4) GPa.