Stixrude receives James B. Macelwane Medal

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/95034/1/eost12216.pd

Ultra-low-velocity anomaly inside the Pacific Slab near the 410-km discontinuity

The upper boundary of the mantle transition zone, known as the “410-km discontinuity”, is attributed to the phase transformation of the mineral olivine (α) to wadsleyite (β olivine). Here we present observations of triplicated P-waves from dense seismic arrays that constrain the structure of the subducting Pacific slab near the 410-km discontinuity beneath the northern Sea of Japan. Our analysis of P-wave travel times and waveforms at periods as short as 2 s indicates the presence of an ultra-low-velocity layer within the cold slab, with a P-wave velocity that is at least ≈20% lower than in the ambient mantle and an apparent thickness of ≈20 km along the wave path. This ultra-low-velocity layer could contain unstable material (e.g., poirierite) with reduced grain size where diffusionless transformations are favored

Stability of the hcp phase and temperature variation of the axial ratio of iron near Earth-core conditions

We theoretically document the stability of hcp iron for pressure–temperature conditions of the Earth’s inner core by separately computing the electronic and phonon contributions to the free energy. These pseudopotential-based quasi-harmonic calculations reveal that the hcp phase remains stable compared to bcc and that the c/a ratio of lattice parameters exhibits only a modest temperature dependence at inner-core conditions.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/58123/2/cm7_1_016208.pd

Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure

High pressure structural distortions of the hexagonal close packed (hcp) element zinc have been a subject of controversy. Earlier experimental results and theory showed a large anomaly in lattice strain with compression in zinc at about 10 GPa which was explained theoretically by a change in Fermi surface topology. Later hydrostatic experiments showed no such anomaly, resulting in a discrepancy between theory and experiment. We have computed the compression and lattice strain of hcp zinc over a wide range of compressions using the linearized augmented plane wave (LAPW) method paying special attention to k-point convergence. We find that the behavior of the lattice strain is strongly dependent on k-point sampling, and with large k-point sets the previously computed anomaly in lattice parameters under compression disappears, in agreement with recent experiments.Comment: 9 pages, 6 figures, Phys. Rev. B (in press

Viscosity of MgSiO\u3csub\u3e3\u3c/sub\u3e liquid at earth\u27s mantle conditions: Implications for an early magma ocean

Understanding the chemical and thermal evolution of Earth requires knowledge of transport properties of silicate melts at high pressure and high temperature. Here, first-principles molecular dynamics simulations show that the viscosity of MgSiO liquid varies by two orders of magnitude over the mantle pressure regime. Addition of water systematically lowers the viscosity, consistent with enhanced structural depolymerization. The combined effects of pressure and temperature along model geotherms lead to a 10-fold increase in viscosity with depth from the surface to the base of the mantle. Based on these calculations, efficient heat flux from a deep magma ocean may have exceeded the incoming solar flux early in Earth\u27s history.

A silicate dynamo in the early Earth.

The Earth's magnetic field has operated for at least 3.4 billion years, yet how the ancient field was produced is still unknown. The core in the early Earth was surrounded by a molten silicate layer, a basal magma ocean that may have survived for more than one billion years. Here we use density functional theory-based molecular dynamics simulations to predict the electrical conductivity of silicate liquid at the conditions of the basal magma ocean: 100-140 GPa, and 4000-6000 K. We find that the electrical conductivity exceeds 10,000 S/m, more than 100 times that measured in silicate liquids at low pressure and temperature. The magnetic Reynolds number computed from our results exceeds the threshold for dynamo activity and the magnetic field strength is similar to that observed in the Archean paleomagnetic record. We therefore conclude that the Archean field was produced by the basal magma ocean

Water solubility in octahedrally-coordinated silicates

The incorporation of water in nominally anhydrous silicates is associated with mechanical weakening, lowered melting points, and can serve as a significant volatile reservoir in the planet. We have performed first-principles calculations addressing the substitution mechanism of H_2O in octahedrally coordinated silicates. The solubility of H_2O in these silicates results from combining static calculations with a statistical-mechanical model for the entropy of solution. We address the H_2O solubility in three silicates: stishovite (SiO_2), Mg- and Ca- pervoskite, with H solution mechanisms constrained by charge balance in the structure. In the CMASH system, the only stable solution mechanisms are Al+H = Si or 2H=Ca or Mg

Thermodynamics, structure, dynamics, and freezing of Mg\u3csub\u3e2\u3c/sub\u3eSiO\u3csub\u3e4\u3c/sub\u3e liquid at high pressure

We perform first principles molecular dynamics simulations of Mg SiO liquid and crystalline forsterite. On compression by a factor of two, we find that the Grüneisen parameter of the liquid increases linearly from 0.6 to 1.2. Comparison of liquid and forsterite equations of state reveals a temperature-dependent density crossover at pressures of ∼12-17 GPa. Along the melting curve, which we calculate by integration of the Clapeyron equation, the density crossover occurs within the forsterite stability field at P = 13 GPa and T = 2550 K. The melting curve obtained from the root mean-square atomic displacement in forsterite using the Lindemann law fails to match experimental or calculated melting curves. We attribute this failure to the liquid structure that differs significantly from that of forsterite, and which changes markedly upon compression, with increases in the degree of polymerization and coordination. The mean Si coordination increases from 4 in the uncompressed system to 6 upon twofold compression. The self-diffusion coefficients increase with temperature and decrease monotonically with pressure, and are well described by the Arrhenian relation. We compare our equation of state to the available highpressure shock wave data for forsterite and wadsleyite. Our theoretical liquid Hugoniot is consistent with partial melting along the forsterite Hugoniot at pressures 150-170 GPa, and complete melting at 170 GPa. The wadsleyite Hugoniot is likely sub-liquidus at the highest experimental pressure to date (200 GPa). © 2008 Elsevier Ltd. All rights reserved. 2

Ultra-low-velocity anomaly inside the Pacific Slab near the 410-km discontinuity

Abstract The upper boundary of the mantle transition zone, known as the “410-km discontinuity”, is attributed to the phase transformation of the mineral olivine (α) to wadsleyite (β olivine). Here we present observations of triplicated P-waves from dense seismic arrays that constrain the structure of the subducting Pacific slab near the 410-km discontinuity beneath the northern Sea of Japan. Our analysis of P-wave travel times and waveforms at periods as short as 2 s indicates the presence of an ultra-low-velocity layer within the cold slab, with a P-wave velocity that is at least ≈20% lower than in the ambient mantle and an apparent thickness of ≈20 km along the wave path. This ultra-low-velocity layer could contain unstable material (e.g., poirierite) with reduced grain size where diffusionless transformations are favored