The electronic structure and equation of state of brucite has been investigated using the recently developed extension of the Hartree-Fock LCAO formalism to periodic systems. Of primary interest is whether H bonding in brucite can be enhanced at high pressure. Pressure-induced H bonding could stabilize OH-bearing phases in the Earth's interior. It is found, however, that H bonding in brucite is very weak at zero pressure and is not enhanced with high pressure. Pressure-induced H bonding might be more significant in OH-bearing aluminosilicates. The calculated molar volume and equation of state for brucite agree well with experiment as does the calculated Raman-active A1g OH stretch frequency.
|Number of pages||4|
|Publication status||Published - 1991|