Calculated Elasticity of Al-Bearing Phase D

Abstract

Using first-principles calculations, this study evaluates the structure, equation of state, and elasticity of three compositions of phase D up to 75 GPa: (1) the magnesium endmember [MgSi2O4(OH)2], (2) the aluminum endmember [Al2SiO4(OH)2], and (3) phase D with 50% Al-substitution [AlMg0.5Si1.5O4(OH)2]. We find that the Mg-endmember undergoes hydrogen-bond symmetrization and that this symmetrization is linked to a 22% increase in the bulk modulus of phase D, in agreement with previous studies. Al2SiO4(OH)2 also undergoes hydrogen-bond symmetrization, but the concomitant increase in bulk modulus is only 13%—a significant departure from the 22% increase of the Mg-endmember. Additionally, Al-endmember phase D is denser (2%–6%), less compressible (6%–25%), and has faster compressional (6%–12%) and shear velocities (12%–15%) relative to its Mg-endmember counterpart. Finally, we investigated the properties of phase D with 50% Al-substitution [AlMg0.5Si1.5O4(OH)2], and found that the hydrogen-bond symmetrization, equation of state parameters, and elastic constants of this tie-line composition cannot be accurately modeled by interpolating the properties of the Mg- and Al-endmembers.