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

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 B_ortho=117.5(1.7) GPa and B_clino=136(4) GPa.