Calculated Elasticity of Al-Bearing Phase D

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.

Automated summary

This study uses first-principles calculations to evaluate the structure, equation of state, and elasticity of phase D with different compositions. The results show that both the magnesium endmember and the aluminum endmember undergo hydrogen-bond symmetrization, but the increase in bulk modulus is different. The aluminum endmember phase D has higher density, lower compressibility, and faster compressional and shear velocities compared to the magnesium endmember. Additionally, the properties of phase D with 50% Al-substitution cannot be accurately modeled by interpolating the properties of the magnesium and aluminum endmembers.