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1.
Extreme weather events present environmental and social challenges across the Eurasian steppe. In Mongolia much attention is given to drought and dzud (severe winter conditions) impact on rural livelihoods, landscapes and governance. A link between the two events, fostered by international and state agencies, speculates that drought leads to dzud; this has become the widely accepted doctrine. However, the relationship between the two events is assumed rather than analysed. Whilst there may be natural links between climate events, causality is more difficult to establish yet often claimed post-event. This paper stresses Mongolia’s destructive dzuds of 1999–2001 and 2009–2010 in examining drought frequency before dzud events. Findings question the hazard connection as just 3 of 32 examined dzud events were preceded by drought. Investigation did not document a relationship between the disasters; linkages between extreme events were implied rather than established. The human role in disaster also needs to be assessed as preparation, and response are key factors for mitigation. Study results identified a lack of causality between the disasters, suggesting more assiduous investigation of hazards is needed in Mongolia. This can clarify causal factors, identify risk and improve disaster mitigation strategies in Mongolia. 相似文献
2.
V. Nourozi Rad M. Anbia M. Hossaini Sadr 《International Journal of Environmental Science and Technology》2018,15(3):631-636
The Claus process has been used for the conversion of H2S and SO2 to elemental sulfur. These two sulfur compounds need special attention because they are very poisonous with negative impact on both the environment and human health. Here, highly active Fe–Ni/TiO2 catalyst has been prepared and shaped by three different binders (bentonite, polyethylene glycol and carboxymethyl cellulose) into extrudes. Comparing the mechanical strength and surface area of prepared extrudes, the optimal shaped catalyst was selected with 20% of bentonite, 2% of PEG and 2% of CMC. The optimal catalyst was characterized by X-ray powder diffraction, temperature-programmed reduction, Brunauer–Emmett–Teller specific surface area, Barrett–Joyner–Halenda, scanning electron microscopy and energy-dispersive X-ray techniques and used for sulfur recovery process. The performance of this product for sulfur recovery via Claus process was excellent with the conversion of hydrogen sulfide of 76.77% and sulfur dioxide of 97.83%. The catalyst also provides high hydrolysis activity of CS2 (83.06%). Therefore, a highly active TiO2-supported shaped catalyst with 85.62% of conversion efficiency has been prepared successfully to convert the small amounts of H2S, SO2 and CS2 to elemental sulfur. 相似文献
3.
The position of hydrogen in the structure of topaz-OH was determined by means of ab-initio quantum-mechanic calculations. Static lattice energy calculations predict the existence of four non-equivalent positions of protons, which are characterized by O4–H1... O1, O4–H2... O2, O4–H3... O3 and O4–H4... O4 hydrogen bonds. The distribution of the protons between positions of local equilibrium is controlled by the proton–proton avoidance rule and the strength of the hydrogen bonds. The most favourable configuration of hydrogen atoms is achieved for adjacent protons, which form O4–H3... O3 and O4–H4... O4 hydrogen bonds, respectively. The thermal excitation of atoms at a temperature of 55 K is large enough for the hydrogen atoms occasionally to change their positions to form O4–H1... O1 and O4–H2... O2 bonds. At ambient pressures and higher temperatures the protons are in a dynamic exchange between the allowed positions of local minima. As a consequence, for nearly room-temperature conditions, the dynamic change between different structural configurations leads to the violation of all possible symmetry elements and with that to space group #E5/E5#1. The flipping of the protons between different sites is achieved by simple rotation of the OH-dipole and does not produce any significant distortion of the framework of topaz, whose symmetry remains that of the space group Pbnm. Therefore, no reduction of symmetry has been observed in former X-ray studies on topaz-OH. Calculated IR absorption spectra of topaz-OH were found to be in good agreement with measured spectra. According to the calculations, the two favourable configurations of protons might correspond to the measured peak splitting within the OH-stretching range. An experimentally observed low-frequency band at 3520 cm–1 was assigned to the OH-stretching of the O4–H3... O3 bond, while the band at 3600 cm–1 was attributed to OH-stretching of the O4–H4... O4 hydrogen bond. The broad peak in FAR-IR frequency range at 100–150 cm–1 is attributed to the stretching of H3... O3 and H4... O4 contacts. The rate of proton exchange at 670 K among different sites was estimated by ab-inito molecular dynamic simulations. The calculations predict that flipping of adjacent protons between O4–H3... O3 and O4–H4... O4 bonds at 670 K occur at a rate of about 1.96 THz. 相似文献
4.
In this study, we tracked and analyzed the reconstruction process in Bam, Iran, after the city was struck by an earthquake with a M w of 6.6 on December 26, 2003. We adopted three approaches to comprehensively assess the city’s post-earthquake reconstruction and to shed light on the progress and sustainability of disaster recovery projects. We applied the following methodology. First, we obtained official statistics and reports that included quantitative and qualitative evaluations of the reconstruction process to evaluate the overall outcome of the government’s reconstruction projects. Second, we examined photographs taken during field surveys conducted in 2004, 2007, and 2014 to assess changes within the city. Last, we analyzed three satellite images of Bam—the first taken 3 months before the earthquake, the second immediately after the earthquake, and the third 8 years after the earthquake—to assess the progress of reconstruction work and changes in land cover and land use. The results indicated that considerable progress had been made in reconstructing some of the damaged areas. However, progress was relatively slow in severely damaged areas. 相似文献
5.
Shigeto Hirai Yohei Kojima Hiroaki Ohfuji Norimasa Nishiyama Tetsuo Irifune Stephan Klemme Geoffrey Bromiley J. Paul Attfield 《Physics and Chemistry of Minerals》2011,38(8):631-637
Raman spectroscopy and heat capacity measurements have been used to study the post-perovskite phase of CaIr0.5Pt0.5O3, recovered from synthesis at a pressure of 15 GPa. Laser heating CaIr0.5Pt0.5O3 to 1,900 K at 60 GPa produces a new perovskite phase which is not recoverable and reverts to the post-perovskite polymorph
between 20 and 9 GPa on decompression. This implies that Pt-rich CaIr1−xPtxO3 perovskites including the end member CaPtO3 cannot easily be recovered to ambient pressure from high P–T synthesis. We estimate an increase in the thermodynamic Grüneisen
parameter across the post-perovskite to perovskite transition of 34%, of similar magnitude to those for (Mg,Fe)SiO3 and MgGeO3, suggesting that CaIr0.5Pt0.5O3 is a promising analogue for experimental studies of the competition in energetics between perovskite and post-perovskite
phases of magnesium silicates in Earth’s lowermost mantle. Low-temperature heat capacity measurements show that CaIrO3 has a significant Sommerfeld coefficient of 11.7 mJ/mol K2 and an entropy change of only 1.1% of Rln2 at the 108 K Curie transition, consistent with the near-itinerant electron magnetism. Heat capacity results for post-perovskite
CaIr0.5Rh0.5O3 are also reported. 相似文献
6.
M. Zhang G. J. Redhammer E. K. H. Salje M. Mookherjee 《Physics and Chemistry of Minerals》2002,29(9):609-616
Synthetic aegirine LiFeSi2O6 and NaFeSi2O6 were characterized using infrared spectroscopy in the frequency range 50–2000 cm−1, and at temperatures between 20 and 300 K. For the C2/c phase of LiFeSi2O6, 25 of the 27 predicted infrared bands and 26 of 30 predicted Raman bands are recorded at room temperature. NaFeSi2O6 (with symmetry C2/c) shows 25 infrared and 26 Raman bands. On cooling, the C2/c–P21/c structural phase transition of LiFeSi2O6 is characterized by the appearance of 13 additional recorded peaks. This observation indicates the enlargement of the unit
cell at the transition point. The appearance of an extra band near 688 cm−1 in the monoclinic P21/c phase, which is due to the Si–O–Si vibration in the Si2O6 chains, indicates that there are two non-equivalent Si sites with different Si–O bond lengths. Most significant spectral
changes appear in the far-infrared region, where Li–O and Fe–O vibrations are mainly located. Infrared bands between 300 and
330 cm−1 show unusually dramatic changes at temperatures far below the transition. Compared with the infrared data of NaFeSi2O6 measured at low temperatures, the change in LiFeSi2O6 is interpreted as the consequence of mode crossing in the frequency region. A generalized Landau theory was used to analyze
the order parameter of the C2/c–P21/c phase transition, and the results suggest that the transition is close to tricritical.
Received: 21 January 2002 / Accepted: 22 July 2002 相似文献
7.
N. V. Chukanov I. V. Pekov S. Möckel A. E. Zadov V. T. Dubinchuk 《Geology of Ore Deposits》2007,49(7):509-513
Zinclipscombite, a new mineral species, has been found together with apophyllite, quartz, barite, jarosite, plumbojarosite, turquoise, and calcite at the Silver Coin mine, Edna Mountains, Valmy, Humboldt County, Nevada, United States. The new mineral forms spheroidal, fibrous segregations; the thickness of the fibers, which extend along the c axis, reaches 20 μm, and the diameter of spherulites is up to 2.5 mm. The color is dark green to brown with a light green to beige streak and a vitreous luster. The mineral is translucent. The Mohs hardness is 5. Zinclipscombite is brittle; cleavage is not observed; fracture is uneven. The density is 3.65(4) g/cm3 measured by hydrostatic weighing and 3.727 g/cm3 calculated from X-ray powder data. The frequencies of absorption bands in the infrared spectrum of zinclipscombite are (cm?1; the frequencies of the strongest bands are underlined; sh, shoulder; w, weak band) 3535, 3330sh, 3260, 1625w, 1530w, 1068, 1047, 1022, 970sh, 768w, 684w, 609, 502, and 460. The Mössbauer spectrum of zinclipscombite contains only a doublet corresponding to Fe3+ with sixfold coordination and a quadrupole splitting of 0.562 mm/s; Fe2+ is absent. The mineral is optically uniaxial and positive, ω = 1.755(5), ? = 1.795(5). Zinclipscombite is pleochroic, from bright green to blue-green on X and light greenish brown on Z (X > Z). Chemical composition (electron microprobe, average of five point analyses, wt %): CaO 0.30, ZnO 15.90, Al2O3 4.77, Fe2O3 35.14, P2O5 33.86, As2O5 4.05, H2O (determined by the Penfield method) 4.94, total 98.96. The empirical formula calculated on the basis of (PO4,AsO4)2 is (Zn0.76Ca0.02)Σ0.78(Fe 1.72 3+ Al0.36)Σ2.08[(PO4)1.86(AsO4)0.14]Σ2.00(OH)1. 80 · 0.17H2O. The simplified formula is ZnFe 2 3+ (PO4)2(OH)2. Zinclipscombite is tetragonal, space group P43212 or P41212; a = 7.242(2) Å, c = 13.125(5) Å, V = 688.4(5) Å3, Z = 4. The strongest reflections in the X-ray powder diffraction pattern (d, (I, %) ((hkl)) are 4.79(80)(111), 3.32(100)(113), 3.21(60)(210), 2.602(45)(213), 2.299(40)(214), 2.049(40)(106), 1.663(45)(226), 1.605(50)(421, 108). Zinclipscombite is an analogue of lipscombite, Fe2+Fe 2 3+ (PO4)2(OH)2 (tetragonal), with Zn instead of Fe2+. The mineral is named for its chemical composition, the Zn-dominant analogue of lipscombite. The type material of zinclipscombite is deposited in the Mineralogical Collection of the Technische Universität Bergakademie Freiberg, Germany. 相似文献
8.
The crystal structure of the unstable mineral alumoklyuchevskite K3Cu3AlO2(SO4)4 [monoclinic, I2, a = 18.772(7), b = 4.967(2), c = 18.468(7) Å, β = 101.66(1)°, V = 1686(1) Å] was refined to R 1 = 0.131 for 2450 unique reflections with F ≥ 4σF hkl. The structure is based on oxocentered tetrahedrons (OAlCu 3 7+ ) linked into chains via edges. Each chain is surrounded by SO4 tetrahedrons forming a structural complex. Each complex is elongated along the b axis. This type of crystal structure was also found in other fumarole minerals of the Great Tolbachik Fissure Eruption (GTFE, Kamchatka Peninsula, Russia, 1975–1976), klyuchevskite, K3Cu3Fe3+O2(SO4)4; and piypite, K2Cu2O(SO4)2. 相似文献
9.
Raman spectra of a single-crystal fragment of hydrous γ-Mg2SiO4, synthesized in a multianvil press, have been measured in a diamond-anvil cell with helium as pressure-transmitting medium
to 56.5 GPa at room temperature. All five characteristic spinel Raman modes shift continuously up to the highest pressure,
showing no evidence for a major change in the crystal structure despite compression well beyond the stability field of ringwoodite
in terms of pressure. At pressures above ∼30 GPa a new mode on the low-frequency site of the two silicate-stretching modes
is clearly identifiable, indicating a modification in the spinel structure which is reversible on pressure release. The frequency
of the new mode (802 cm−1 extrapolated to 1 bar) suggests the presence of Si–O–Si linkages and/or a partial increase in the coordination of Si. Direct
determination of the subtle structural change causing the new Raman mode would require high-pressure, single-crystal synchrotron
X-ray diffraction experiments. The Raman modes of hydrous and anhydrous Mg-end-member ringwoodite are nearly identical up
to 20 GPa, suggesting that protonation has only minor effect on the lattice dynamics over the entire pressure stability range
for ringwoodite in the mantle.
Received: 7 December 2001 / Accepted: 16 April 2002 相似文献
10.
V. L. Vinograd O. G. Safonov D. J. Wilson L. L. Perchuk L. Bindi J. D. Gale B. Winkler 《Petrology》2010,18(4):447-459
Atomistic model was proposed to describe the thermodynamics of mixing in the diopside-K-jadeite solid solution (CaMgSi2O6-KAlSi2O6). The simulations were based on minimization of the lattice energies of 800 structures within a 2 × 2 × 4 supercell of C2/c diopside with the compositions between CaMgSi2O6 and KAlSi2O6 and with variable degrees of order/disorder in the arrangement of Ca/K cations in M2 site and Mg/Al in Ml site. The energy
minimization was performed with the help of a force-field model. The results of the calculations were used to define a generalized
Ising model, which included 37 pair interaction parameters. Isotherms of the enthalpy of mixing within the range of 273–2023
K were calculated with a Monte Carlo algorithm, while the Gibbs free energies of mixing were obtained by thermodynamic integration
of the enthalpies of mixing. The calculated T-X diagram for the system CaMgSi2O6-KAlSi2O6 at temperatures below 1000 K shows several miscibility gaps, which are separated by intervals of stability of intermediate
ordered compounds. At temperatures above 1000 K a homogeneous solid solution is formed. The standard thermodynamic properties
of K-jadeite (KAlSi2O6) evaluated from quantum mechanical calculations were used to determine location of several mineral reactions with the participation
of the diopside-K-jadeite solid solution. The results of the simulations suggest that the low content of KalSi2O6 in natural clinopyroxenes is not related to crystal chemical factors preventing isomorphism, but is determined by relatively
high standard enthalpy of this end member. 相似文献
11.
We have used density functional theory to investigate the stability of MgAl2O4 polymorphs under pressure. Our results can reasonably explain the transition sequence of MgAl2O4 polymorphs observed in previous experiments. The spinel phase (stable at ambient conditions) dissociates into periclase and
corundum at 14 GPa. With increasing pressure, a phase change from the two oxides to a calcium-ferrite phase occurs, and finally
transforms to a calcium-titanate phase at 68 GPa. The calcium-titanate phase is stable up to at least 150 GPa, and we did
not observe a stability field for a hexagonal phase or periclase + Rh2O3(II)-type Al2O3. The bulk moduli of the phases calculated in this study are in good agreement with those measured in high-pressure experiments.
Our results differ from those of a previous study using similar methods. We attribute this inconsistency to an incomplete
optimization of a cell shape and ionic positions at high pressures in the previous calculations. 相似文献
12.
Jianmin Shi Stefan G. Ebbinghaus Klaus Dieter Becker 《Physics and Chemistry of Minerals》2008,35(1):1-9
In the olivine crystal structure, cations are distributed over two inequivalent octahedral sites, M1 and M2. Kinetics of cation
exchange between the two octahedral sites in (Co0.1Mg0.9)2SiO4 single crystal have been studied in the temperature range from 600 to 800°C by monitoring the time evolution of the absorbance
of Co2+ ions in M1 or M2 sites using optical spectroscopy after rapid temperature jumps. It was found from such temperature-jump
induced relaxation experiments that with increasing temperature the absorbance of Co2+ ions in the M1 site decreases while that in the M2 site increases. This indicates a tendency of Co2+ cations to populate the M2 site with increasing temperatures and vice versa. The experimental relaxation data can be modeled
using a triple exponential equation based on theoretical analysis. Activation energies of 221 ± 4 and 213 ± 10 kJ/mol were
derived from relaxation experiments on the M2 site and M1 site, respectively, for the cation exchange processes in (Co0.1Mg0.9)2SiO4 olivine. Implications for cation diffusion at low temperatures are discussed. 相似文献
13.
The Raman spectra of bixbyite, Mn2O3, were measured up to 40 GPa at room temperature. Mn2O3 undergoes a phase transition from the C-type rare earth structure to the CaIrO3-type (post-perovskite) structure at 16–25 GPa. The transition pressure measured in Raman spectroscopy is significantly lower
than the pressure reported previously by an X-ray diffraction study. This could be due to the greater polarizability in the
CaIrO3-type structure, consistent with high-pressure observation on the CaIrO3 type in MgGeO3, although it is still possible that experimental differences may cause the discrepancy. Unlike the change at the perovskite
to CaIrO3-type transition, the spectroscopic Grüneisen parameter does not decrease at the C-type to CaIrO3-type transition. The spectroscopic Grüneisen parameter of the low-pressure phase (C type) is significantly lower than thermodynamic
Grüneisen parameter, suggesting significant magnetic contributions to the thermodynamic property of this material. Our Raman
measurements on CaIrO3-type Mn2O3 contribute to building systematic knowledge about this structure, which has emerged as one of the common structures found
in geophysically important materials. 相似文献
14.
Hanen Azaza Lassaad Mechi Amira Doggaz Virgil Optasanu Mohamed Tlili Mohamed Ben Amor 《Arabian Journal of Geosciences》2017,10(10):220
During the production of hydrocarbons from subterranean reservoirs, scaling with calcium carbonate and barium sulfate causes flux decline and dangerous problems in production facilities. This work is intended to study the effect of calcium ions on the precipitation of barium sulfate (barite); then, the effect of the formed barite on calcium carbonate crystallization. The conductometric and pH methods were used to follow the progress of the precipitation reaction in aqueous medium. The obtained precipitates were characterized by FTIR, RAMAN, SEM, and XRD. It was shown that Ca2+ in the reaction media does not affect the microstructure of barite even for higher calcium–barium molar ratio. It influences the precipitation kinetics and the solubility of barite by the formation of CaSO4° ion pairing as a predominant role of complex formation (CaSO4) and the increase of the ionic strength. In Ca(HCO3)2-BaSO4-NaCl aqueous system, experiments have showed that added or formed barite in the reaction media accelerates calcite precipitation. No effect on the microstructure of heterogeneous formed calcite which remain calcite shape. However the presence of carbonate ions affects slightly the microstructure of barite. 相似文献
15.
Dmytro M. Trots Alexander Kurnosov Leonid Vasylechko Marek Berkowski Tiziana Boffa Ballaran Daniel J. Frost 《Physics and Chemistry of Minerals》2011,38(7):561-567
A single crystal X-ray diffraction study on lithium tetraborate Li2B4O7 (diomignite, space group I41
cd) has been performed under pressure up to 8.3 GPa. No phase transitions were found in the pressure range investigated, and
hence the pressure evolution of the unit-cell volume of the I41
cd structure has been described using a third-order Birch–Murnaghan equation of state (BM-EoS) with the following parameters:
V
0
= 923.21(6) Å3, K
0
= 45.6(6) GPa, and K′ = 7.3(3). A linearized BM-EoS was fitted to the axial compressibilities resulting in the following parameters a
0
= 9.4747(3) Å, K
0a
= 73.3(9) GPa, K′
a
= 5.1(3) and c
0
= 10.2838(4) Å, K
0c
= 24.6(3) GPa, K′
c
= 7.5(2) for the a and c axes, respectively. The elastic anisotropy of Li2B4O7 is very large with the zero-pressure compressibility ratio β
0c
/β
0a
= 3.0(1). The large elastic anisotropy is consistent with the crystal structure: A three-dimensional arrangement of relatively
rigid tetraborate groups [B4O7]2− forms channels occupied by lithium along the polar c–axis, and hence compression along the c axis requires the shrinkage of the lithium channels, whereas compression in the a direction depends mainly on the contraction of the most rigid [B4O7]2− units. Finally, the isothermal bulk modulus obtained in this work is in general agreement with that derived from ultrasonic
(Adachi et al. in Proceedings-IEEE Ultrasonic Symposium, 228–232, 1985; Shorrocks et al. in Proceedings-IEEE Ultrasonic Symposium, 337–340, 1981) and Brillouin scattering measurements (Takagi et al. in Ferroelectrics, 137:337–342, 1992). 相似文献
16.
Nicoletta Marinoni Davide Levy Monica Dapiaggi Alessandro Pavese Ronald I. Smith 《Physics and Chemistry of Minerals》2011,38(1):11-19
The intra-crystalline cation partitioning over T- and M-sites in a synthetic Mg(Fe,Al)2O4 spinel sample has been determined as a function of temperature by Rietveld structure refinements from powder diffraction
data, combining in situ high-temperature neutron powder diffraction (NPD; POLARIS diffractometer, at ISIS, Rutherford Appleton
Laboratory, UK), to determine the Mg and Al occupancy factors, with in situ high-temperature X-ray powder diffraction, to
fix the Fe3+ distribution. The results obtained agree with a two-stage reaction, in which an initial exchange between Fe3+ and Mg, the former leaving and the latter entering tetrahedral sites, is successively followed by a rearrangement involving
also Al. The measured cation distribution has then been compared and discussed with that calculated by the Maximum Configuration
Entropy principle, for which only NPD patterns have been used. The cation partitioning has finally been interpreted in the
light of the configuration model of O’Neill and Navrotsky. 相似文献
17.
L. A. Olsen K. Friese E. Makovicky T. Balić-Žunić W. Morgenroth A. Grzechnik 《Physics and Chemistry of Minerals》2011,38(1):1-10
The crystal structure of Pb6Bi2S9 is investigated at pressures between 0 and 5.6 GPa with X-ray diffraction on single-crystals. The pressure is applied using diamond anvil cells. Heyrovskyite (Bbmm, a = 13.719(4) Å, b = 31.393(9) Å, c = 4.1319(10) Å, Z = 4) is the stable phase of Pb6Bi2S9 at ambient conditions and is built from distorted moduli of PbS-archetype structure with a low stereochemical activity of the Pb2+ and Bi3+ lone electron pairs. Heyrovskyite is stable until at least 3.9 GPa and a first-order phase transition occurs between 3.9 and 4.8 GPa. A single-crystal is retained after the reversible phase transition despite an anisotropic contraction of the unit cell and a volume decrease of 4.2%. The crystal structure of the high pressure phase, β-Pb6Bi2S9, is solved in Pna2 1 (a = 25.302(7) Å, b = 30.819(9) Å, c = 4.0640(13) Å, Z = 8) from synchrotron data at 5.06 GPa. This structure consists of two types of moduli with SnS/TlI-archetype structure in which the Pb and Bi lone pairs are strongly expressed. The mechanism of the phase transition is described in detail and the results are compared to the closely related phase transition in Pb3Bi2S6 (lillianite). 相似文献
18.
R. O. Sack 《Petrology》2017,25(5):498-515
Possible topologies of miscibility gaps in arsenian (Cu,Ag)10(Fe,Zn)2(Sb,As)4S13 fahlores are examined. These topologies are based on a thermodynamic model for fahlores whose calibration has been verified for (Cu,Ag)10(Fe,Zn)2Sb4S13 fahlores, and conform with experimental constraints on the incompatibility between As and Ag in (Cu,Ag)10(Fe,Zn)2(Sb,As)4S13 fahlores, and with experimental and natural constraints on the incompatibility between As and Zn and the nonideality of the As for Sb substitution in Cu10(Fe,Zn)2(Sb,As)4S13 fahlores. It is inferred that miscibility gaps in (Cu,Ag)10(Fe,Zn)2As4S13 fahlores have critical temperatures several °C below those established for their Sb counterparts (170 to 185°C). Depending on the structural role of Ag in arsenian fahlores, critical temperatures for (Cu,Ag)10(Fe,Zn)2(Sb,As)4S13 fahlores may vary from comparable to those inferred for (Cu,Ag)10(Fe,Zn)2As4S13 fahlores, if the As for Sb substitution stabilizes Ag in tetrahedral metal sites, to temperatures approaching 370°C, if the As for Sb substitution results in an increase in the site preference of Ag for trigonal-planar metal sites. The latter topology is more likely based on comparison of calculated miscibility gaps with compositions of fahlores from nature exhibiting the greatest departure from the Cu10(Fe,Zn)2(Sb,As)4S13 and (Cu,Ag)10(Fe,Zn)2Sb4S13 planes of the (Cu,Ag)10(Fe,Zn)2(Sb,As)4S13 fahlore cube. 相似文献
19.
A pristine magnetite (Fe3O4) specimen was studied by means of Neutron Powder Diffraction in the 273–1,073 K temperature range, in order to characterize
its structural and magnetic behavior at high temperatures. An accurate analysis of the collected data allowed the understanding
of the behavior of the main structural and magnetic features of magnetite as a function of temperature. The magnetic moments
of both tetrahedral and octahedral sites were extracted by means of magnetic diffraction up to the Curie temperature (between
773 and 873 K). A change in the thermal expansion coefficient around the Curie temperature together with an increase in the
oxygen coordinate value above 700 K can be observed, both features being the result of a change in the thermal expansion of
the tetrahedral site. This anomaly is not related to the magnetic transition but can be explained with an intervened cation
reordering, as magnetite gradually transforms from a disordered configuration into a partially ordered one. Based on a simple
model which takes into account the cation-oxygen bond length, the degree of order as a function of temperature and consequently
the enthalpy and entropy of the reordering process were determined. The refined values are ΔH0 = −23.2(1.7) kJ mol−1 and ΔS0 = −16(2) J K−1 mol−1. These results are in perfect agreement with values reported in literature (Mack et al. in Solid State Ion 135(1–4):625–630,
2000; Wu and Mason in J Am Ceramic Soc 64(9):520–522, 1981). 相似文献
20.
Werner Lottermoser Günther J. Redhammer Sven-Ulf Weber Fred Jochen Litterst Gerold Tippelt Stephen Dlugosz Hermann Bank Georg Amthauer Michael Grodzicki 《Physics and Chemistry of Minerals》2011,38(10):787-799
This work reports on the evaluation of the electric field gradient (EFG) in natural chrysoberyl Al2BeO4 and sinhalite MgAlBO4 using two different procedures: (1) experimental, with single crystal Mössbauer spectroscopy (SCMBS) on the three principal sections of each sample and (2) a “fully quantitative” method with cluster molecular orbital calculations based on the density functional theory. Whereas the experimental and theoretical results for the EFG tensor are in quantitative agreement, the calculated isomer shifts and optical d–d-transitions exhibit systematic deviations from the measured values. These deviations indicate that the substitution of Al and Mg with iron should be accompanied by considerable local expansion of the coordination octahedra. 相似文献