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Proc Natl Acad Sci U S A ; 116(52): 26389-26393, 2019 Dec 26.
Artigo em Inglês | MEDLINE | ID: mdl-31826951


The lowermost portion of Earth's mantle (D″) above the core-mantle boundary shows anomalous seismic features, such as strong seismic anisotropy, related to the properties of the main mineral MgSiO3 postperovskite. But, after over a decade of investigations, the seismic observations still cannot be explained simply by flow models which assume dislocation creep in postperovskite. We have investigated the chemical diffusivity of perovskite and postperovskite phases by experiment and ab initio simulation, and derive equations for the observed anisotropic diffusion creep. There is excellent agreement between experiments and simulations for both phases in all of the chemical systems studied. Single-crystal diffusivity in postperovskite displays at least 3 orders of magnitude of anisotropy by experiment and simulation (Da = 1,000 Db; Db ≈ Dc) in zinc fluoride, and an even more extreme anisotropy is predicted (Da = 10,000 Dc; Dc = 10,000 Db) in the natural MgSiO3 system. Anisotropic chemical diffusivity results in anisotropic diffusion creep, texture generation, and a strain-weakening rheology. The results for MgSiO3 postperovskite strongly imply that regions within the D″ region of Earth dominated by postperovskite will 1) be substantially weaker than regions dominated by perovskite and 2) develop a strain-induced crystallographic-preferred orientation with strain-weakening rheology. This leads to strain localization and the possibility to bring regions with significantly varying textures into close proximity by strain on narrow shear zones. Anisotropic diffusion creep therefore provides an attractive alternative explanation for the complexity in observed seismic anisotropy and the rapid lateral changes in seismic velocities in D″.

J Appl Crystallogr ; 51(Pt 2): 470-480, 2018 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-29657568


On the basis of ab initio computer simulations, pre-melting phenomena have been suggested to occur in the elastic properties of hexagonal close-packed iron under the conditions of the Earth's inner core just before melting. The extent to which these pre-melting effects might also occur in the physical properties of face-centred cubic metals has been investigated here under more experimentally accessible conditions for gold, allowing for comparison with future computer simulations of this material. The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). For the entire temperature range investigated, the unit-cell volume can be represented in the following way: a second-order Grüneisen approximation to the zero-pressure volumetric equation of state, with the internal energy calculated via a Debye model, is used to represent the thermal expansion of the 'perfect crystal'. Gold shows a nonlinear increase in thermal expansion that departs from this Grüneisen-Debye model prior to melting, which is probably a result of the generation of point defects over a large range of temperatures, beginning at T/Tm > 0.75 (a similar homologous T to where softening has been observed in the elastic moduli of Au). Therefore, the thermodynamic theory of point defects was used to include the additional volume of the vacancies at high temperatures ('real crystal'), resulting in the following fitted parameters: Q = (V0K0)/γ = 4.04 (1) × 10-18 J, V0 = 67.1671 (3) Å3, b = (K0' - 1)/2 = 3.84 (9), θD = 182 (2) K, (vf/Ω)exp(sf/kB) = 1.8 (23) and hf = 0.9 (2) eV, where V0 is the unit-cell volume at 0 K, K0 and K0' are the isothermal incompressibility and its first derivative with respect to pressure (evaluated at zero pressure), γ is a Grüneisen parameter, θD is the Debye temperature, vf, hf and sf are the vacancy formation volume, enthalpy and entropy, respectively, Ω is the average volume per atom, and kB is Boltzmann's constant.

J Phys Condens Matter ; 29(33): 335701, 2017 Aug 23.
Artigo em Inglês | MEDLINE | ID: mdl-28632143


We have measured the thermal expansion of (Fe1-y Ni y )Si for y = 0, 0.1 and 0.2, between 40 and 1273 K. Above ~700 K the unit-cell volumes of the samples decrease approximately linearly with increasing Ni content. Below ~200 K the unit-cell volume of FeSi falls to a value between that of (Fe0.9Ni0.1)Si and (Fe0.8Ni0.2)Si. We attribute this extra contraction of the FeSi, which is a narrow band-gap semiconductor, to the depopulation of the conduction band at low temperatures; in the two alloys the additional electrons introduced by the substitution of Ni lead to the conduction band always being populated. We have fit the unit-cell volume data with a Debye internal energy model of thermal expansion and an additional volume term, above 800 K, to take account of the volumetric changes associated with changes in the composition of the sample. Using the thermophysical parameters of the fit we have estimated the band gap in FeSi to be 21(1) meV and the unit-cell volume change in FeSi associated with the depopulation of the conduction band to be 0.066(35) Å3/unit-cell.

Rev Sci Instrum ; 88(12): 126106, 2017 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-29289205


The Deformation T-Cup (DT-Cup) is a modified 6-8 multi-anvil apparatus capable of controlled strain-rate deformation experiments at pressures greater than 18 GPa. Controlled strain-rate deformation was enabled by replacing two of the eight cubic "second-stage" anvils with hexagonal cross section deformation anvils and modifying the "first-stage" wedges. However, with these modifications approximately two-thirds of experiments end with rupture of the hexagonal anvils. By replacing the hexagonal anvils with cubic anvils and, split, deformation wedge extensions, we restore the massive support to the deformation anvils that were inherent in the original multi-anvil design and prevent deformation anvil failure. With the modified parts, the DT-Cup has an experimental success rate that is similar to that of a standard hydrostatic 6-8 multi-anvil apparatus.

Rev Sci Instrum ; 85(8): 085103, 2014 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-25173308


A new multi-anvil deformation apparatus, based on the widely used 6-8 split-cylinder, geometry, has been developed which is capable of deformation experiments at pressures in excess of 18 GPa at room temperature. In 6-8 (Kawai-type) devices eight cubic anvils are used to compress the sample assembly. In our new apparatus two of the eight cubes which sit along the split-cylinder axis have been replaced by hexagonal cross section anvils. Combining these anvils hexagonal-anvils with secondary differential actuators incorporated into the load frame, for the first time, enables the 6-8 multi-anvil apparatus to be used for controlled strain-rate deformation experiments to high strains. Testing of the design, both with and without synchrotron-X-rays, has demonstrated the Deformation T-Cup (DT-Cup) is capable of deforming 1-2 mm long samples to over 55% strain at high temperatures and pressures. To date the apparatus has been calibrated to, and deformed at, 18.8 GPa and deformation experiments performed in conjunction with synchrotron X-rays at confining pressures up to 10 GPa at 800 °C .