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1.
 Using lattice dynamic modelling of pure MgSiO3 clinopyroxenes, we have be able to simulate the properties of both the low-clino (P21/c) and a high-density-clino (C2/c) phases and our results are comparable with the high pressure (HP) X-ray study of these phases (Angel et al. 1992). The transition between the two phases is predicted to occur at 6GPa. The volume variation with pressure for both phases is described by a third-order Birch-Murnaghan equation of state with the parameters V 0  low=31.122 cm3·mol−1, K T0  low= 107.42 GPa, K′ T0  low=5.96, V 0  high=30.142 cm3·mol–1, K T0  high102.54 GPa and K′ T0  high=8.21. The change in entropy between the two modelled phases at 6GPa is ΔS 6 Gpa=−1.335 J·mol−1·K−1 and the equivalent change in volume is ΔV 6 GPa=−0.92 cm3·mol−1, from which the gradient of the phase boundary δP/δT is 0.0014 GPa·K−1. The variation of the bulk modulus with pressure was also determined from the modelled elastic constants and compares very well with the EOS data. The reported Lehmann discontinuity, ∼220 km depth and pressure of 7.11Gpa, has an increase in the seismic compressional wave velocity, v p , of 7.14% using the data given for PREM (Anderson 1989). At a pressure of 7GPa any phase transition of MgSiO3 pyroxene would be between ortho (Pbca) and high-clino. We find the value of v p at 7GPa, for modelled orthoenstatite (Pbca), is 8.41 km·sec−1 and that for the modelled high-clino phase at 7GPa is 8.93 km·sec−1, giving a dv p /v p of 6.18%. Received: July 26, 1996 / Revised, accepted: September 27, 1996  相似文献   

2.
The sound velocities of two aluminum-rich phases in the lower mantle, hexagonal new Al-rich phase (NAL) and its corresponding high-pressure polymorph orthorhombic Ca-ferrite-type phase (CF), were determined with the Brillouin scattering method in a pressure range from 9 to 73 GPa at room temperature. Both NAL and CF samples have identical chemical composition of Na0.4Mg0.6Al1.6Si0.4O4 (40 % NaAlSiO4–60 % MgAl2O4). Infrared laser annealing in the diamond anvil cell was performed to minimize the stress state of the sample and obtain the high-quality Brillouin spectra. The results show shear modulus at zero pressure G 0 = 121.960 ± 0.087 GPa and its pressure derivative G’ = 1.961 ± 0.009 for the NAL phase, and G 0 = 129.653 ± 0.059 GPa and G’ = 2.340 ± 0.004 for the CF phase. The zero-pressure shear velocities of the NAL and CF phases are obtained to be 5.601 ± 0.005 km/sec and 5.741 ± 0.001 km/sec, respectively. We also found that shear velocity increases by 2.5 % upon phase transition from NAL to CF at around 40 GPa.  相似文献   

3.
High-pressure and high-temperature experiments using a laser-heated diamond anvil cell (LHDAC) and synchrotron X-ray diffraction have revealed a phase transition in MgAl2O4. CaTi2O4-type MgAl2O4 was found to be stable at pressures between 45 and at least 117 GPa. The transition pressure of CaTi2O4-type phase in MgAl2O4 is much lower than that in the natural N-type mid-oceanic ridge basalt composition. The Birch–Murnaghan equation of state for CaTi2O4-type MgAl2O4 was determined from the experimental unit cell parameters with K 0=219(±6) GPa, K 0′=4(constrained value), and V 0=238.9(±9) Å3. The observed compressibility was in agreement with the theoretical compressibility calculated in a previous study. ε-MgAl2O4 was observed at pressures between 40 and 45 GPa, which has not been reported in natural rock compositions. The gradient (dP/dT slope) of the transition from the ε-type to CaTi2O4-type MgAl2O4 had a positive value. These results should resolve the dispute regarding the stable high-pressure phase of MgAl2O4, which has been reported in earlier studies using both the multi-anvil press and the diamond anvil cell.  相似文献   

4.
 Physical properties including the equation of state, elasticity, and shear strength of pyrite have been measured by a series of X-ray diffraction in diamond-anvil cells at pressures up to 50 GPa. A Birch–Murnaghan equation of state fit to the quasihydrostatic pressure–volume data obtained from laboratory X-ray source/film techniques yields a quasihydrostatic bulk modulus K 0T =133.5 (±5.2) GPa and bulk modulus first pressure derivative K ′ 0T =5.73 (±0.58). The apparent equation of state is found to be strongly dependent on the stress conditions in the sample. The stress dependency of the high-pressure properties is examined with anisotropic elasticity theory from subsequent measurements of energy-dispersive radial diffraction experiments in the diamond-anvil cell. The calculated values of K 0T depend largely upon the angle ψ between the diffracting plane normal and the maximum stress axis. The uniaxial stress component in the sample, t=σ3−σ1, varies with pressure as t=−3.11+0.43P between 10 and 30 GPa. The pressure derivatives of the elastic moduli dC 11/dP=5.76 (±0.15), dC 12/dP=1.41 (±0.11) and dC 44/dP=1.92 (±0.06) are obtained from the diffraction data assuming previously reported zero-pressure ultrasonic data (C 11=382 GPa, C 12=31 GPa, and C 44=109 GPa). Received: 21 December 2000 / Accepted: 11 July 2001  相似文献   

5.
Study of micro-area chemical compositions indicates that phengite in albite gneiss from hole ZK2304 of the Donghai region has evident compositional zoning. SiO2 and tetrahedrally coordinated Si contents decrease, and Al2O3, AlIV and AlVI contents increase gradually from core to rim. However, K2O, MgO and FeO contents basically remain unchanged from core to rim. According to P-T estimates obtained from geothermometers and barometers, combined with previous experimental data, the core belt (micro-area I) of phengite was formed at T=637-672℃ and P=1.55-1.73 GPa, and the transitional belt (micro-area II) of the phengite were formed at r=594-654℃ and P=1.35-1.45 GPa. Towards the rim belt (micro-area III), the temperature decreased slightly, but the pressure decreased rapidly with r=542-630℃ and P=1.12-1.19 GPa. The P-T evolution path recorded by the compositional zoning of phengite is characterized by significant near-isothermal decompression, revealing that the gneiss has. undergone high-pressure-ultrahi  相似文献   

6.
In order to confirm the possible existence of FeGeO3 perovskite, we have performed in situ X-ray diffraction measurements of FeGeO3 clinopyroxene at pressures up to 40 GPa at room temperature. The transition of FeGeO3 clinopyroxene into orthorhombic perovskite is observed at about 33GPa. The cell parameters of FeGeO3 perovskite are a=4.93(2) Å, b=5.06(6) Å, c=6.66(3) Å and V=166(3) Å3 at 40 GPa. On release of pressure, the perovskite phase transformed into lithium niobate structure. The previously reported decomposition process of clino-pyroxene into Fe2GeO4 (spinel)+GeO2 (rutile) or FeO (wüstite) +GeO2 (rutile) was not observed. This shows that the transition of pyroxene to perovskite is kinetically accessible compared to the decomposition processes under low-temperature pressurization.  相似文献   

7.
Subsolidus phase relations for a K-doped lherzolite are investigated in the model system K2O–Na2O–CaO–FeO–MgO–Al2O3–SiO2–H2O at 1.5–6.0 GPa and 680–1,000°C. Phlogopite is ubiquitous and coexists with Ca-amphibole up to 3.2 GPa and 900°C. High-pressure phlogopites show a peculiar mineral chemistry dependent on pressure: e.g., at 5.5 GPa and 680°C, excess of Si (up to 3.4 apfu) coupled with deficiency in Al (as low as 0.58 apfu) and K + Na (as low as 0.97 apfu), suggest a significant amount of a talc/10 Å phase component ([v]XIISi1K?1Al ?1 IV , where [v]XII is interlayer vacancy). Mixed layering or solid solution relations between high-pressure phlogopites and the 10 Å phase, Mg3Si4O10(OH)2 nH2O, are envisaged. Phlogopite modal abundance, derived by weighted least squares, is maximum at high-pressure and relative low-temperature conditions and therefore along the slab–mantle interface (10.3 ± 0.7 wt.%, at 4.8 GPa, 680°C). In phlogopite-bearing systems, Ca-amphibole breaks down between 2.5 and 3.0 GPa, and 1,000°C, through the water conservative reaction 5(pa + 0.2 KNa?1) + 17en + 15phl = (10di + 4jd) + 5py + 12fo + 20(phl + 0.2 talc), governed by bulk composition and pressure-dependent variations of K/OH in K-bearing phases and as a result, it does not necessarily imply a release of fluid.  相似文献   

8.
In situ high-pressure synchrotron X-ray diffraction and Raman spectroscopic studies of orthorhombic CaFe2O4-type β-CaCr2O4 chromite were carried out up to 16.2 and 32.0 GPa at room temperature using multi-anvil apparatus and diamond anvil cell, respectively. No phase transition was observed in this study. Fitting a third-order Birch–Murnaghan equation of state to the P–V data yields a zero-pressure volume of V 0 = 286.8(1) Å3, an isothermal bulk modulus of K 0 = 183(5) GPa and the first pressure derivative of isothermal bulk modulus K 0′ = 4.1(8). Analyses of axial compressibilities show anisotropic elasticity for β-CaCr2O4 since the a-axis is more compressible than the b- and c-axis. Based on the obtained and previous results, the compressibility of several CaFe2O4-type phases was compared. The high-pressure Raman spectra of β-CaCr2O4 were analyzed to determine the pressure dependences and mode Grüneisen parameters of Raman-active bands. The thermal Grüneisen parameter of β-CaCr2O4 is determined to be 0.93(2), which is smaller than those of CaFe2O4-type CaAl2O4 and MgAl2O4.  相似文献   

9.
Cerussite (PbCO3) has been investigated by high-pressure and high-temperature Raman spectroscopy up to pressures of 17.2 GPa and temperatures of 723 K. Two pressure induced phase transitions were observed at about 8.0(2) and 16.0(2) GPa, respectively. The post-aragonite transition (PbCO3-II) at 8.0(2) GPa is accompanied by softening of the v 2-out-of-plane mode of the CO 3 2? group and disappearance of the B1g (v 4-in-plane band of the CO 3 2? group) mode. Stronger shifts of the carbonate group modes after the phase transition suggest that the new structure is more compressible. The formation of a second high-pressure polymorph begins at about 10 GPa. It is accompanied by the occurrence of three new bands at different pressures and splitting of the v 1-symmetric C–O stretching mode of the CO 3 2? group. The transitions are reversible on pressure release. A semi-quantitative phase diagram for PbCO3 as a function of pressure and temperature is proposed.  相似文献   

10.
 Quantum-mechanical solid-state calculations have been performed on the highest-pressure polymorph of magnesium aluminate (CaTi2O4-type structure, Cmcm space group), as well as on the low-pressure (Fd3ˉm) spinel phase and on MgO and Al2O3. An ab initio all-electron periodic scheme with localized basis functions (Gaussian-type atomic orbitals) has been used, employing density-functional-theory Hamiltonians based on LDA and B3LYP functionals. Least-enthalpy structure optimizations in the pressure range 0 to 60 GPa have allowed us to predict: (1) the full crystal structure, the pV equation of state and the compressibility of Cmcm-MgAl2O4 as a function of pressure; (2) the phase diagram of the MgO–Al2O3–MgAl2O4 system (with exclusion of CaFe2O4-type Pmcn-MgAl2O4), and the equilibrium pressures for the reactions of formation/decomposition of the Fd3ˉm and Cmcm polymorphs of MgAl2O4 from the MgO + Al2O3 assemblage. Cmcm-MgAl2O4 is predicted to form at 39 and 57 GPa by LDA and B3LYP calculations, with K 0=248 (K′=3.3) and 222 GPa (K′=3.8), respectively. Results are compared to experimental data, where available, and the performance of different DFT functionals is discussed. Received: 31 January 2001 / Accepted: 16 May 2001  相似文献   

11.
 Phase transitions in MgAl2O4 spinel have been studied at pressures 22–38 GPa, and at temperatures up to 1600 °C, using a combination of synchrotron radiation and a multianvil apparatus with sintered diamond anvils. Spinel dissociated into a mixture of MgO plus Al2O3 at pressures to 25 GPa, while it transformed to the CaFe2O4 (calcium ferrite) structure at higher pressures via the metastably formed oxide mixture upon increasing temperature. Neither the e-phase nor the CaTi2O4-type MgAl2O4, which were reported in earlier studies using the diamond-anvil cell, were observed in the present pressure and temperature range. The zero-pressure bulk modulus of the calcium-ferrite-type MgAl2O4 was calculated as K=213 (3) GPa, which is significantly lower than that reported by Yutani et al. (1997), but is consistent with a more recent result by Funamori et al. (1998) and that estimated by an ab initio calculation by Catti (2001). Received: 2 April 2002 / Accepted: 29 July 2002 Acknowledgements The authors thank Y. Higo, Y. Sueda, T.␣Ueda, Y. Tanimoto, A. Fukuyama, K. Ochi, F. Kurio and T. Kawahara for help in the in situ X-ray observations at SPring-8 (No: 2000A0061-CD-np and 2000B0093-ND-np). We also thank W.␣Utsumi, J. Ando and O. Shimomura for advice and encouragement during this study, and N. Funamori and an anonymous reviwer for comments on the article. The present study is partly supported by the grant-in-aid for Scientific Research (A) of the Ministry of Education, Science, Sport and Culture of the Japanese government (no: 11694088).  相似文献   

12.
P-V-T equations of state for the γ phase of Mg2SiO4 have been fitted to unit cell volumes measured under simultaneous high pressure (up 30 GPa) and high temperature (up to 700 K) conditions. The measurements were conducted in an externally heated diamond anvil cell using synchrotron x-ray diffraction. Neon was used as a pressure medium to provide a more hydrostatic pressure environment. The P-V-T data include 300 K-isothermal compression to 30 GPa, 700 K-compression to 25 GPa and some additional data in P-T space in the region 15 to 30 GPa and 300 to 700 K. The isothermal bulk modulus and its pressure derivative, determined from the isothermal compression data, are 182(3) GPa and 4.2(0.3) at T=300 K, and 171(4) GPa and 4.4(0.5) at T=700 K. Fitting all the P-V-T data to a high-temperature Murnaghan equation of state yields: K TO=182(3.0) GPa, K TO=4.0(0.3), ?K T /?T)0=?2.7(0.5)×10?2 GPa/K and (?2 K T /?P?T)0=5.5(5.2)×10?4/K at the ambient condition.  相似文献   

13.
MgSiO3 akimotoite is stable relative to majorite-garnet under low-temperature geotherms within steeply or rapidly subducting slabs. Two compositions of Mg–akimotoite were synthesized under similar conditions: Z674 (containing about 550 ppm wt H2O) was synthesized at 22 GPa and 1,500 °C and SH1101 (nominally anhydrous) was synthesized at 22 GPa and 1,250 °C. Crystal structures of both samples differ significantly from previous studies to give slightly smaller Si sites and larger Mg sites. The bulk thermal expansion coefficients of Z674 are (153–839 K) of a 1 = 20(3) × 10?9 K?2 and a 0 = 17(2) × 10?6 K?1, with an average of α 0 = 27.1(6) × 10?6 K?1. Compressibility at ambient temperature of Z674 was measured up to 34.6 GPa at Sector 13 (GSECARS) at Advanced Photon Source Argonne National Laboratory. The second-order Birch–Murnaghan equation of state (BM2 EoS) fitting yields: V 0 = 263.7(2) Å3, K T0 = 217(3) GPa (K′ fixed at 4). The anisotropies of axial thermal expansivities and compressibilities are similar: α a  = 8.2(3) and α c  = 10.68(9) (10?6 K?1); β a  = 11.4(3) and β c  = 15.9(3) (10?4 GPa). Hydration increases both the bulk thermal expansivity and compressibility, but decreases the anisotropy of structural expansion and compression. Complementary Raman and Fourier transform infrared (FTIR) spectroscopy shows multiple structural hydration sites. Low-temperature and high-pressure FTIR spectroscopy (15–300 K and 0–28 GPa) confirms that the multiple sites are structurally unique, with zero-pressure intrinsic anharmonic mode parameters between ?1.02 × 10?5 and +1.7 × 10?5 K?1, indicating both weak hydrogen bonds (O–H···O) and strong OH bonding due to long O···O distances.  相似文献   

14.
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15.
The lattice parameter of magnesiowüstite (Mg0.6Fe0.4)O has been measured up to a pressure of 30 GPa and a temperature of 800 K, using an external heated diamond anvil cell and diffraction using X-rays from a synchrotron source. The experiments were conducted under quasi-hydrostatic condition, using neon as a pressure transmitting medium. The experimental P-V-T data were fitted to a thermal-pressure model with the isothermal bulk modulus at room temperature K T0 = 157 GPa, (?K TO /?P) T =4, (?K T /?T) P =-2.7(3) × 10-2 GPa/K, (?K T /?T) v =-0.2(2) × 10-2 GPa/K and the Anderson-Grüneisen parameter δ T =4.3(5) above the Debye temperature. The data were also fitted to the Mie-Grüneisen thermal equation of state. The least-squares fit yields the Debye temperature θ DO = 500(20) K, the Grüneisen parameter γ 0=1.50(5), and the volume dependence q=1.1(5). Both thermal-pressure models give consistent P-V-T relations for magnesiowüstite to 140 GPa and 4000 K. The P-V-T relations for magnesiowüstite were also calculate by using a modified high-temperature Birch-Murnaghan equation of state with a δ t of 4.3. The results are consistent with those calculated by using the thermal-pressure model and the Mie-Grüneisen relation to 140 GPa and 3000 K.  相似文献   

16.
Single-crystal Raman and infrared reflectivity data including high pressure results to over 200 kbar on a natural, probably fully ordered MgAl2O4 spinel reveal that many of the reported frequencies from spectra of synthetic spinels are affected by disorder at the cation sites. The spectra are interpreted in terms of factor group analysis and show that the high energy modes are due to the octahedral internal modes, in contrast to the behavior of silicate spinels, but in agreement with previous data based on isotopic and chemical cation substitutions and with new Raman data on gahnite (～ ZnAl2O4) and new IR reflectivity data on both gahnite and hercynite (～Fe0.58Mg0.42Al2O4). Therefore, aluminate spinels are inappropriate as elastic or thermodynamic analogs for silicate spinels. Fluorescence sideband spectra yield complementary information on the vibrational modes and provide valuable information on the acoustic modes at high pressure. The transverse acoustic modes are nearly pressure independent, which is similar to the behavior of the shear modes previously measured by ultrasonic techniques. The pressure derivative of all acoustic modes become negative above 110 kbar, indicating a lattice instability, in agreement with previous predictions. This lattice instability lies at approximately the same pressure as the disproportionation of spinel to MgO and Al2O3 reported in high temperature, high pressure work.  相似文献   

17.
The high-pressure equation of state of the normal spinels MgCr2O4 (picrochromite), MnCr2O4 and ZnCr2O4, and their reaction of decomposition into Cr2O3 (eskolaite) and MO (rocksalt-type) component oxides, were investigated by periodic unrestricted Hartree-Fock calculations. All-electron basis sets, and an a posteriori correction for the electron correlation energy, based on Density-Functional-Theory, were employed. Interpolation of results by the P-V Murnaghan equation of state yielded the equilibrium volume and energy, and the bulk modulus and its pressure derivative, for each of the seven phases (three spinels, three rocksalt oxides and eskolaite) considered. The simulated behaviour of interatomic distances vs pressure shows similar compressibilities of M-O bonds in both octahedral and tetrahedral coordinations. Binding energies and formation enthalpies of spinels from oxides are also computed and compared to available experimental data. The predicted decomposition pressures of Mg, Mn and Zn chromium spinels are 19, 23 and 34 GPa, respectively. The greater stability of ZnCr2O4 is related to Zn2+ being better suited to tetrahedral coordination than the other M2+ cations. Such results are strongly supported by the excellent agreement previously obtained between simulated (11 GPa) and experimental (13 GPa) pressures of the decomposition of MgAl2O4 spinel into corundum and periclase. Received: 9 February 1998 / Accepted: 12 October 1998  相似文献   

18.
The shock compression state of zirconia ZrO2 and zircon ZrSiO4 in the pressure range up to 150 GPa (1.5 Mbar) are studied on the basis of the measurements of shock velocities, particle-velocity histories, free surface motions, and electrical conductivities. Zircon transforms, and zirconia probably does, to high pressure phases up to 90 GPa. The shock velocity (U s ) — particle velocity (U p ) Hugoniots can be described as U s =4.38+1.37 U p km/s above 90 GPa for ZrO2, and U s =6.50+0.49 U p km/s (mixed phase region), and U s =1.54+2.30 U p km/s (high pressure phase region) for ZrSiO4. The corrected isothermal densities of the high pressure phase ZrSiO4 are roughly consistent with the isothermal ones of mixtures of ZrO2 and SiO2. Bulk sound velocities in the high-pressure phase region of these oxides are discussed in comparison with other dioxides. Electrical conductivities of these oxides increase from lower than 10?12 S/m to greater than 100 S/m in the shock-stress range up to 70 GPa, and remain as constant values up to higher than 100 GPa.  相似文献   

19.
X-ray structure refinements have been made for nonstoichiometric (MgO · 3Al2O3) and stoichiometric Mg-Al spinels. Several structure variations with chemical composition have been observed and are discussed in relation to Al substitution in tetrahedral sites. Infrared reflection and Raman spectra of the single crystal of the nonstoichiometric spinel (MgO · 3Al2O3) have been measured and analyzed. The results obtained are compared with those reported for the stoichiometric sample. From the infrared and Raman frequencies reported for the stoichiometric Mg-Al spinel, which are partly complemented with our results, the effective ionic charges of the ions in MgAl2O4 have been estimated on the basis of the rigid ion model.  相似文献   

20.
A single-crystal sample of galenobismutite was subjected to hydrostatic pressures in the range of 0.0001 and 9 GPa at room temperature using the diamond-anvil cell technique. A series of X-ray diffraction intensities were collected at ten distinct pressures using a CCD equipped 4-circle diffractometer. The crystal structure was refined to R1(|F0| > 4σ) values of approximately 0.05 at all pressures. By fitting a third-order Birch-Murnaghan equation of state to the unit-cell volumes V 0 = 700.6(2) Å3, K 0 = 43.9(7) GPa and dK/dP = 6.9(3) could be determined for the lattice compression. Both types of cations in galenobismutite have stereochemically active lone electron pairs, which distort the cation polyhedra at room pressure. The cation eccentricities decrease at higher pressure but are still pronounced at 9 GPa. Galenobismutite is isotypic with CaFe2O4 (CF) but moves away from the idealised CF-type structure during compression. Instead of the two octahedral cation sites and one bi-capped trigonal-prismatic site, PbBi2S4 attains a new high-pressure structure characterised by one octahedral site and two mono-capped trigonal-prismatic sites. Analyses of the crystal structure at high pressure confirm the preference of Bi for the octahedral site and the smaller one of the two trigonal-prismatic sites.  相似文献   

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