High Pressure Effects on Thermal Properties of MgO

Using the non-empirical Variational Induced Breathing (VIB) model, the thermal properties of periclase (MgO) under high pressures and temperatures are investigated using molecular dynamics, which includes all anharmonic effects. Equations of state for temperatures up to 3000K and pressures up to 310 GPa were calculated. Bulk modulus, thermal expansivity, Anderson-Gruneisen parameter, thermal pressure, Gruneisen parameter and their pressure and temperature dependencies are studied in order to better understand high pressure effects on thermal properties. The results agree very well with experiments and show that the thermal expansivity decreases with pressure up to about 100 GPa ($\eta$=0.73), and is almost pressure and temperature independent above this compression. It is also effected by anharmonicity at zero pressure and temperatures above 2500K. The thermal pressure changes very little with increasing pressures and temperatures, and the Gruneisen parameter is temperature independent and decreases slightly with pressure.Comment: Geophys. Res. Lett., in press, 7 pages, 4 figures, uuencoded ps fil

Theoretical determination of the Raman spectra of MgSiO3 perovskite and post-perovskite at high pressure

We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of MgSiO3 perovskite and post-perovskite. At high pressures, the Raman powder spectra reveals three main peaks for the perovskite structure and one main peak for the post-perovskite structure. Due to the large differences in the spectra of the two phases Raman spectroscopy can be used as a good experimental indication of the phase transition.Comment: 16 pages, submitted to Geophysical Research Letter

The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities

Raman spectroscopy is a standard and powerful investigation technique for minerals, and garnet is one of the most observed and visible minerals, undoubtfully important both as a witness of our planet’s evolution and as a main component in many high-tech applications. This paper presents the Raman spectrum of grossular, the calcium–aluminium end-member of garnets (Ca3Al2Si3O12), as computed by using an ab initio quantum-mechanical approach, an all-electron Gaussian-type basis set and the hybrid B3LYP functional. The wavenumbers of the 25 Raman active modes are in excellent agreement with the available experimental measurements, with the mean absolute difference being between 5 and 8 cm1. The apparent disagreement between a few experimental vs calculated data can be easily justified through the analysis of the corresponding calculated peak intensities, which is very low in all of these cases. The intensities of the Raman active modes of grossular were calculated here for the first time, thanks to a recent implementation by some of the present authors that allow for accurate predictions of the Raman spectra of minerals. To the authors’ knowledge, there are no tabulated data sets for Raman intensities of grossular, although qualitative information can be extracted from the published spectra. This study can then be considered as an accurate reference data set for grossular, other than a clear evidence that quantum-mechanical simulation is an actual tool to predict spectroscopic properties of minerals

ZnO-based spinels grown by electrodeposition

We report on the synthesis of thin films of ZnCo 2O 4 and ZnMn 2O 4 spinels, as well as pure Co 3O 4 and Mn 3O 4 spinels, by means of electrodeposition. Spinel thin films have been analyzed by energy dispersive spectroscopy, X-ray diffraction, and Raman spectroscopy. We show that under determined deposition conditions the initial wurtzite structure of Co- and Mn-doped ZnO develops into spinel structures when the Co and Mn concentration in the films is above the solubility limit of these ions in the typical ZnO-wurtzite structure. © 2012 Elsevier Ltd. All rights reserved.This work was supported by Spanish Government through MICINN grants MAT2009-14625-C03-03, MAT2010-21270-C04-04 and MALTA CSD2007-0045. Financial support by the European Commission through NanoCIS project (PIRSES-GA-2010-269279) is gratefully acknowledged. Finally, we also want to acknowledge the support of Vicerrectorado de Investigacion y Desarrollo de la Universitat Politecnica de Valencia through projects UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11.Tortosa Jorques, MD.; Manjón Herrera, FJ.; Mollar García, MA.; Marí Soucase, B. (2012). ZnO-based spinels grown by electrodeposition. Journal of Physics and Chemistry of Solids. 73(9):1111-1115. https://doi.org/10.1016/j.jpcs.2012.04.002S1111111573

The effect of gamma irradiation on the structural properties of olivine

Gamma irradiation studies of (Mg0.905Fe0.095)2SiO4 olivine were performed using X-ray fluorescence method, X-ray diffraction, Raman and Mössbauer spectroscopy. The absorbed doses were 300, 600 and 1000 Gy. Small irradiation doses cause an increase of lattice vibrations and small deformation of both M1 and M2 octahedron. The observed effect is similar to the results expose to high temperature. However, the small deformation takes place only in unit cell of Olivine’s structure

Whole mantle shear structure beneath the East Pacific Rise

We model broadband seismograms containing triplicated S, S2, and S3 along with ScS to produce a pure path one‐dimensional model extending from the crust to the core‐mantle boundary beneath the East Pacific Rise. We simultaneously model all body wave shapes and amplitudes, thereby eliminating depth‐velocity ambiguities. The data consist of western North American broadband recordings of East Pacific Rise (EPR) affiliate transform events that form a continuous record section out to 82° and sample nearly the entire East Pacific Rise. The best fitting synthetics contain attenuation and small changes in lithospheric thickness needed to correct for variation in bounce point ages. The 660‐km discontinuity is particularly well resolved and requires a steep gradient (4%), extending down to 745 km. We find no discernible variation in apparent depths of the 405‐ and 660‐km discontinuities over ridge‐orthogonal distances on the order of 1000 km (or 20 Ma lithosphere). Body waveform comparisons indicate that we can resolve discontinuity depths to less than ±10 km, providing an upper limit to transition zone topography. These depth estimates, in conjunction with the fan shot nature of the ray paths, lower the detection limit from S2 precursor analysis of the lateral length scale over which short‐wavelength topographic variation could occur and indicate the sub‐EPR Transition Zone and upper mantle are remarkably homogeneous. The lower mantle beneath the East Pacific Rise is well modeled by PREM, with the greatest variation occurring in ScS, reflecting strong heterogeneity along the core‐mantle boundary. Together, these observations require that the East Pacific Rise spreading ridge cannot be actively supplied from the local lower mantle and that tomographically imaged lateral variation beneath the ridge likely reflects lateral smearing of outlying velocity gradients. Dynamically, the transition zone therefore appears vertically decoupled from the overlying East Pacific Rise spreading system

Mantle Dynamics in Super-Earths: Post-Perovskite Rheology and Self-Regulation of Viscosity

Simple scalings suggest that super-Earths are more likely than an equivalent Earth-sized planet to be undergoing plate tectonics. Generally, viscosity and thermal conductivity increase with pressure while thermal expansivity decreases, resulting in lower convective vigor in the deep mantle. According to conventional thinking, this might result in no convection in a super-Earth's deep mantle. Here we evaluate this. First, we here extend the density functional theory (DFT) calculations of post-perovskite activation enthalpy of to a pressure of 1 TPa. The activation volume for diffusion creep becomes very low at very high pressure, but nevertheless for the largest super-Earths the viscosity along an adiabat may approach 1030 Pa s in the deep mantle. Second, we use these calculated values in numerical simulations of mantle convection and lithosphere dynamics of planets with up to ten Earth masses. The models assume a compressible mantle including depth-dependence of material properties and plastic yielding induced plate tectonics. Results confirm the likelihood of plate tectonics and show a novel self-regulation of deep mantle temperature. The deep mantle is not adiabatic; instead internal heating raises the temperature until the viscosity is low enough to facilitate convective loss of the radiogenic heat, which results in a super-adiabatic temperature profile and a viscosity increase with depth of no more than ~3 orders of magnitude, regardless of the viscosity increase that is calculated for an adiabat. Convection in large super-Earths is characterised by large upwellings and small, time-dependent downwellings. If a super-Earth was extremely hot/molten after its formation, it is thus likely that even after billions of years its deep interior is still extremely hot and possibly substantially molten with a "super basal magma ocean" - a larger version of (Labrosse et al., 2007).Comment: 25 pages, 5 figure

Raman identification of olivine grains in fine grained mineral assemblages fired into aerogel

NASA’s Stardust mission returned from the comet 81P/Wild2 in 2006 and has yielded a plethora of research looking into the composition and attributes of the comet. The mission itself collected thousands of cometary dust particles as it flew through the coma of the comet at a relative speed of 6.1 km s-1. This work focuses on one of the most abundant minerals in the solar system – olivine. Previous work has shown capture affects on this mineral in similar impacts to that experienced during the Stardust mission. However, the past work looked into effects on isolated mineral grains which would be a rare occurrence in the Solar System. A more accurate representation of this would be to investigate the capture effects on olivine as a constituent of an assemblage of minerals. Accordingly, here we used samples from the NWA 10256 CR2 carbonaceous chondrite meteorite. This natural sample contains fine grains of olivine, and brings additional issues when analysing the olivine due to limited homogeneity. Shifts in the Raman spectra for olivine, enstatite and hematite were observed after capture due to shock effects. However, this work suggests that olivine may well experience a different shock effect during capture when part of a mineral assemblage as distinct from that experienced by single grains

Causes and Consequences of Diachronous V-Shaped Ridges in the North Atlantic Ocean

In the North Atlantic Ocean, the geometry of diachronous V-shaped features that straddle the Reykjanes Ridge is often attributed to thermal pulses which advect away from the center of the Iceland plume. Recently, two alternative hypotheses have been proposed: rift propagation and buoyant mantle upwelling. Here, we evaluate these different proposals using basin-wide geophysical and geochemical observations. The centerpiece of our analysis is a pair of seismic reflection profiles oriented parallel to flowlines that span the North Atlantic Ocean. V-shaped ridges and troughs are mapped on both Neogene and Paleogene oceanic crust, enabling a detailed chronology of activity to be established for the last 50 million years. Estimates of the cumulative horizontal displacement across normal faults help to discriminate between brittle and magmatic modes of plate separation, suggesting that crustal architecture is sensitive to the changing planform of the plume. Water-loaded residual depth measurements are used to estimate crustal thickness and to infer mantle potential temperature which varies by 25◦C on timescales of 3–8 Ma. This variation is consistent with the range of temperatures inferred from geochemical modeling of dredged basaltic rocks along the ridge axis itself, from changes in Neogene deep-water circulation, and from the regional record of episodic Cenozoic magmatism. We conclude that radial propagation of transient thermal anomalies within an asthenospheric channel that is 150 50 km thick best accounts for the available geophysical and geochemical observations