High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: Implications for the Earth's lower mantle

•We calculated the thermoelasticity of pure, and Fe- and Al-bearing MgSiO3.•Elastic and seismic properties are fitted as functions of P, T, and Fe/Al-content.•We find pyrolite composition matches PREM across the whole lower mantle.•PPv with (001) slip agrees with seismic anisotropy in D″, independent of Fe/Al.

Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO3 bridgmanite, MgSiO3 post-perovskite and MgO periclase, alters their elastic properties. However, knowledge on the thermoelasticity of Fe- and Al-bearing MgSiO3 bridgmanite, and post-perovskite is scarce. In this study, we perform ab initio molecular dynamics to calculate the elastic and seismic properties of pure, Fe3+- and Fe2+-, and Al3+-bearing MgSiO3 perovskite and post-perovskite, over a wide range of pressures, temperatures, and Fe/Al compositions. Our results show that a mineral assemblage resembling pyrolite fits a 1D seismological model well, down to, at least, a few hundred kilometers above the core-mantle boundary, i.e. the top of the D″ region. In D″, a similar composition is still an excellent fit to the average velocities and fairly approximate to the density. We also implement polycrystal plasticity with a geodynamic model to predict resulting seismic anisotropy, and find post-perovskite with predominant (001) slip across all compositions agrees best with seismic observations in the D″.