Elasticity and Pressure-induced Phase Transition in Coesite from Experiments and First Principle Calculations

Abstract:

Coesite (space group C2/c) is a high-pressure polymorph of quartz. The behavior of coesite under pressure has long been of interest due to its abundance in the Earth’s crust and mantle, and its relative simple chemistry but rich polymorphisms under elevated pressure and/or temperature conditions. A most recent Raman spectroscopy study reported two pressure-induced phase transitions at ~23 (coesite-II) and ~35 GPa, respectively. To further understand the properties of these pressure-induced phase transitions, we conducted X-ray diffraction experiments starting with coesite powder in a diamond anvil cell up to 31 GPa, and performed first-principle calculations on coesite, coesite-II (space group P2₁/n), and stishovite at 0 K up to 45 GPa. X-ray diffraction data show the formation of coesite-II at pressures above 20 GPa, which is consistent with first principles calculations that the enthalpy of coesite-II becomes lower than that of coesite above 21.4 GPa. Coesite is very anisotropic with the a-axis twice more compressible than the b- and c-axis. By comparison, coesite-II is less anisotropic, with a similar compressibility in a-, b-, and c-axis. As analyzed by a third-order Eulerian finite strain equation of state, the bulk modulus of coesite at 21.4 GPa is 180.6 GPa, and that of coesite-II is 140.8 GPa, indicating that coesite-II is much more compressible than coesite. If coesite-coesite-II transition occurs in cold subduction zones, it will change the elasticity as well as anisotropic properties of the subducted MORB, due to the different compressional behavior between coesite and coesite-II.