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G. V. Gibbs D. F. Cox T. D. Crawford M. B. Boisen Jr M. Lim 《Physics and Chemistry of Minerals》2002,29(5):307-318
The electron localization function, η, evaluated for first-principles geometry optimized model structures generated for quartz and coesite, reveals that the oxide anions are coordinated by two hemispherically shaped η-isosurfaces located along each of the SiO bond vectors comprising the SiOSi angles. With one exception, they are also coordinated by larger banana-shaped isosurfaces oriented perpendicular to the plane centered in the vicinity of the apex of each angle. The hemispherical isosurfaces, ascribed to domains of localized bond-pair electrons, are centered ～0.70 Å along the bond vectors from the oxide anions and the banana-shaped isosurfaces, ascribed to domains of localized nonbonding lone-pair electrons, are centered ～0.60 Å from the apex of the angle. The oxide anion comprising the straight SiOSi angle in coesite is the one exception in that the banana-shaped isosurface is missing; however, it is coordinated by two hemispherically shaped isosurfaces that lie along the bond vectors. In the case of a first-principles model structure generated for stishovite, the oxide anion is coordinated by five hemispherically shaped η-isosurfaces, one located along each of the three SiO bond vectors (ascribed to domains of bonding-electron pairs) that are linked to the anion with the remaining two (ascribed to domains of nonbonding-electron pairs) located on opposite sides of the plane defined by three vectors, each isosurface at a distance of ～0.5 Å from the anion. The distribution of the five isosurfaces is in a one-to-one correspondence with the distribution of the maxima displayed by experimental Δρ and theoretical ??2ρ maps. Isosurface η maps calculated for quartz and the (HO) 3 SiOSi(OH) 3 molecule also exhibit maxima that correspond with the (3,?3) maxima displayed by distributions of ??2ρ. Deformation maps observed for the SiOSi bridges for the silica polymorphs and a number of silicates are similar to that calculated for the molecule but, for the majority, the maxima ascribed to lone-pair features are absent. The domains of localized nonbonding-electron pair coordinating the oxide anions of quartz and coesite provide a basis for explaining the flexibility and the wide range of the SiOSi angles exhibited by the silica polymorphs with four-coordinate Si. They also provide a basis for explaining why the SiO bond length in coesite decreases with increasing angle. As found in studies of the interactions of solute molecules with a solvent, a mapping of η-isosurfaces for geometry-optimized silicates is expected to become a powerful tool for deducing potential sites of electrophilic attack and reactivity for Earth materials. The positions of the features ascribed to the lone pairs in coesite correspond with the positions of the H atoms recently reported for an H-doped coesite crystal. 相似文献
2.
Experiments on MgSiO3 enstatite were conducted in the pressure range from 13 to 18 GPa under hydrous conditions in order to clarify the effect of water on the melting phase relations of enstatite at pressures corresponding to the Earth’s mantle transition zone. In some previous experiments [Geol. Soc. Am. Bull. 79 (1968) 1685; Phys. Earth Planet. Inter. 85 (1994) 237], incongruent melting behavior to form Mg2SiO4 forsterite and SiO2 enriched liquid up to 5 GPa was observed, and congruent melting behavior at pressures up to 12 GPa was observed. Under hydrous conditions, we found that the melting reaction changes from congruent to incongruent at around 13.5 GPa. Liquid formed above 13.5 GPa is enriched in MgO component relative to MgSiO3 because it coexists with stishovite (SiO2). Moreover, the solidus temperature decreases drastically at around 13.5 GPa, in unison with the change in the melting reaction. The solidus temperature is about 1400 °C at 13 GPa, but approximately 900 °C at 15 GPa. Our results show that the liquidus phase changes from clinoenstatite to stishovite with increasing pressure and water content above 13.5 GPa. MgSiO3 enstatite is one of the major constituent minerals in the Earth’s mantle, and it is expected that MgO-enriched liquid will be generated in the transition zone if water is present. 相似文献
3.
Yu Nishihara Keisuke Nakayama Eiichi Takahashi Tomohiro Iguchi Ken-ìchi Funakoshi 《Physics and Chemistry of Minerals》2005,31(10):660-670
In-situ synchrotron X-ray diffraction experiments were conducted using the SPEED-1500 multi-anvil press of SPring-8 on stishovite SiO2 and pressure-volume-temperature data were collected at up to 22.5 GPa and 1,073 K, which corresponds to the pressure conditions of the base of the mantle transition zone. The analysis of room-temperature data yielded V0=46.56(1) Å3, KT 0=296(5) GPa and K T =4.2(4), and these properties were consistent with the subsequent thermal equation of state (EOS) analyses. A fit of the present data to high-temperature Birch-Murnaghan EOS yielded (KT /T) P =–0.046(5) GPa K–1 and = a + bT with values of a =1.26(11)×10–5 K–1 and b =1.29(17)×10–8 K–2. A fit to the thermal pressure EOS gives 0=1.62(9)×10–5 K–1, ( K T / T) V =–0.027(4) GPa K–1 and (2P /T 2) V =27(5)×10–7 GPa K–2. The lattice dynamical approach by Mie-Grüneisen-Debye EOS yielded 0=1.33(6), q =6.1(8) and 0=1160(120) K. The strong volume dependence of the thermal pressure of stishovite was revealed by the analysis of present data, which was not detectable by the previous high-temperature data at lower pressures, and this yields ( K T / T) V 0 and q 1. The analyses for the fictive volume for a and c axes show that relative stiffness of c axis to a axis is similar both on compression and thermal expansion. Present EOS enables the accurate estimate of density of SiO2 in the deep mantle conditions. 相似文献
4.
Transmission electron microscopy (TEM) has been used to investigate deformation microstructures of synthetic stishovite specimens deformed at 14 GPa, 1,300°C. Geometrical characteristics of numerous dislocations have been characterized by dislocation contrast and stereographic analyses in order to identify the easy slip systems of stishovite. TEM data allowed us to characterize the following slip systems: 〈100〉{001}, 〈100〉{010}, 〈100〉{021}, [001]{100}, [001]{110}, [001]{210} and
Observation of sub-grain boundaries and scalloped edge dislocations suggest that climb has been activated in the specimens. 相似文献
5.
Volker Stähle Rainer Altherr Mario Koch Lutz Nasdala 《Contributions to Mineralogy and Petrology》2008,155(4):457-472
The microtextures of stishovite and coesite in shocked non-porous lithic clasts from suevite of the Ries impact structure
were studied in transmitted light and under the scanning electron microscope. Both high-pressure silica phases were identified
in situ by laser-Raman spectroscopy. They formed from silica melt as well as by solid-state transformation. In weakly shocked
rocks (stage I), fine-grained stishovite (≤1.8 μm) occurs in thin pseudotachylite veins of quartz-rich rocks, where it obviously
nucleated from high-pressure frictional melts. Generally no stishovite was found in planar deformation features (PDFs) within
grains of rock-forming quartz. The single exception is a highly shocked quartz grain, trapped between a pseudotachylite vein
and a large ilmenite grain, in which stishovite occurs within two sets of lamellae. It is assumed that in this case the small
stishovite grains formed by the interplay of conductive heating and shock reverberation. In strongly shocked rocks (stages
Ib–III, above ∼30 GPa), grains of former quartz typically contain abundant and variably sized stishovite (<6 μm) embedded
within a dense amorphous silica phase in the interstices between PDFs. The formation of transparent diaplectic glass in adjacent
domains results from the breakdown of stishovite and the transformation of the dense amorphous phase and PDFs to diaplectic
glass in the solid state. Coesite formed during unloading occurs in two textural varieties. Granular micrometre-sized coesite
occurs embedded in silica melt glass along former fractures and grain boundaries. These former high-pressure melt pockets
are surrounded by diaplectic glass or by domains consisting of microcrystalline coesite and earlier formed stishovite. The
latter is mostly replaced by amorphous silica. 相似文献
6.
Xi Liu Norimasa Nishiyama Takeshi Sanehira Toru Inoue Yuji Higo Shizue Sakamoto 《Physics and Chemistry of Minerals》2006,33(10):711-721
In order to constrain the high-pressure behavior of kyanite, multi-anvil experiments have been carried out from 15 to 25 GPa, and 1,350 to 2,500°C. Both forward and reversal approaches to phase equilibria were adopted in these experiments. We find that kyanite breaks down to stishovite + corundum at pressures above ∼15 GPa, and stishovite + corundum should be the stable phase assemblage at the pressure–temperature conditions of the transition zone and the uppermost part of the lower mantle of the Earth, in agreement with previous multi-anvil experimental studies and ab initio calculation results, but in disagreement with some of the diamond-anvil cell experimental studies in the literature. The Al2O3 solubility in nominally dry stishovite has been tightly bracketed by forward and reversal experiments; it is slightly but consistently reduced by pressure increase. Its response to temperature increase, however, is more complicated: increases at low temperatures, maximizes at around 2,000°C, and perhaps decreases at higher temperatures. Consequently, the Al2O3 solubility in dry stishovite at conditions of high temperature–high pressure is very limited. 相似文献
7.
J. L. Mosenfelder 《Physics and Chemistry of Minerals》2000,27(9):610-617
The solubility of hydroxyl in coesite was investigated in multianvil experiments performed at 1200 °C over the nominal pressure
range 5–10 GPa, at an f
O2 close to the Ni-NiO buffer. The starting material for each experiment was a cylinder of pure silica glass plus talc, which
dehydrates at high P and T to provide a source of water and hydrogen (plus enstatite and excess SiO2). Fourier-transform infrared (FTIR) spectra of the recovered coesite crystals show five sharp bands at 3606, 3573, 3523,
3459, and 3299 cm−1, indicative of structurally bonded hydrogen (hydroxyl). The concentration of hydrogen increases with pressure from 285 H/106 Si (at 5 GPa) to 1415 H/106 Si (at 10 GPa). Assuming a model of incorporation by (4H)Si defects, the data are fit well by the equation C
OH=Af
2
H2<\INF>Oexp(−PΔV/RT), with A=4.38 H/106 Si/GPa, and ΔV=20.6 × 10−6 m3 mol−1. An alternative model entailing association of hydrogen with cation substitution can also be used to fit the data. These
results show that the solubility of hydroxyl in coesite is approximately an order of magnitude lower than in olivines and
pyroxenes, but comparable to that in pyropic garnet. However, FTIR investigations on a variety of ultrahigh pressure metamorphic
rocks have failed in all cases to detect the presence of water or hydrogen in coesite, indicating either that it grew in dry
environments or lost its hydrogen during partial transformation to quartz. On the other hand, micro-FTIR investigations of
quartz crystals replacing coesite show that they contain varying amounts of H2O. These results support the hypothesis that preservation of coesite is not necessarily linked to fast exhumation rates but
is crucially dependent on limited fluid infiltration during exhumation.
Received: 23 August 1999 / Accepted: 10 April 2000 相似文献
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