Thermoelastic Properties of Olivine and Wadsleyite   [Fe_x,Mg_(1-x)]_2SiO_4: Their Relationship to the 410 km Seismic   Discontinuity
  We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model of vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of alpha- and beta-[Fe_x,Mg_(1-x)]_2SiO_4 (olivine and wadsleyite), the most abundant minerals of the Earth's upper mantle (UM) and upper transition zone (TZ). Comparison with experimental values at room-temperature and high pressure or ambient-pressure and high temperature show good agreement with our first-principles findings. Using our results, we investigate the discontinuities in elastic moduli and velocities associated with the alpha-to-beta-[Fe_x,Mg_(1-x)]_2SiO_4 transformation at pressures and temperatures relevant to the 410 km seismic discontinuity. We find the compressional velocity contrast to be smaller than the shear velocity contrast, in agreement with the preliminary reference Earth model (PREM). 
M. N\'u\~nez Valdez, Z. Wu, Y.G. Yu and R. M. Wentzcovitch
cond-mat.mtrl-sci