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1.
Adsorption of H2O, NH3 and C6H6 on H- and alkali metal-exchanged structures of mordenite and on corresponding cations on the smectite layer is investigated
by ab initio density-functional calculations. Proton or an alkali metal cation compensates one Al/Si framework substitution
and resides in the extra-framework position of zeolite or above flat smectite layer close to the Al/Si substitution. Pronounced
similarities between zeolite and smectite are observed in changes of the adsorption energies and location of the external
cation with changing character of the external cation. Calculated adsorption energies exhibit the following trend: E(NH3) > E(H2O) > E(C6H6). Because of looser contact with the framework, zeolitic cations are stronger adsorption centers and calculated adsorption
energies of zeolites are by ~20–30% larger than cations of smectites. The highest adsorption energy is calculated for H-exchanged
structures and down the group of alkali metal cations a decrease of the adsorption energy is observed. Deviations from the
smooth variation of the adsorption energy are caused by: (1) formation of strong hydrogen bonds in H-exchanged structures,
(2) adsorption induced migration of the external Li+ cation, and (3) steric hindrances of the flat C6H6 molecule adsorbed on the cation in the cage of zeolite. 相似文献
2.
Saeed Soleimani Gorgani M. Nouraliei Sara Soleimani Gorgani 《International Journal of Environmental Science and Technology》2016,13(6):1573-1580
Density functional theory (DFT) calculations were employed to investigate the effects of adsorption of toxic carbon monoxide (CO) and nitrogen monoxide (NO) molecules on heterogeneous C16Zn8O8 nanocage. A detailed analysis of the energetic, geometry, and electronic structure of various CO and NO adsorptions on the cluster surface was performed. It has been shown that CO molecule was adsorbed on the surface of the cluster resulting in more stable complex system, while NO molecule adsorption led to less stable system. These processes also changed the electronic properties of the cluster by reducing the HOMO/LUMO energy gap after adsorption process. Since this phenomenon led to an increment in the electrical conductivity of the cluster at a definite temperature, the C16Zn8O8 was transformed to a stronger semiconductor substance upon the CO and NO adsorption. We believe that this research may be helpful in the several fields study such as sensor and catalyst investigation. 相似文献
3.
J. A. Mendoza D. H. Lee L.-H. Kim I. H. Kim J.-H. Kang 《International Journal of Environmental Science and Technology》2018,15(3):581-592
This study investigated the performance of UV light active TiO2 and UV–visible light active WO3/TiO2 nanoparticles as air purifying materials that can be potentially applied to urban green infrastructures such as rain gardens and pervious pavements. Using a laboratory-scale continuous gas flow photoreactor, the removal efficiency of gaseous nitrogen oxide (NO x ) by two different photocatalytic nanoparticles coated on natural zeolites and pervious concrete blocks was evaluated. The results showed that the TiO2- and WO3/TiO2-coated zeolites are excellent photoactive materials providing enhanced air purification function (~95% removal efficiency of NO x ) under UV and UV–visible light irradiation, respectively. In contrast, both of the TiO2- and WO3/TiO2-coated pervious concrete blocks showed a measurable NO x removal (~60%) only under UV irradiation, whereas the visible light activity of the WO3/TiO2-coated concrete block was significantly reduced (~20%) mainly due to the decrease in the photocatalytic reaction sites for visible light. This study revealed the potential utility of photocatalytic nanoparticles in improving urban air quality, in the form of the surface component of various urban infrastructures. 相似文献
4.
5.
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
6.
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
7.
Philippe Léone Charlotte Doussier-Brochard Gilles André Yves Moëlo 《Physics and Chemistry of Minerals》2008,35(4):201-206
Mn2+Sb2S4, a monoclinic dimorph of clerite, and benavidesite (Mn2+Pb4Sb6S14) show well-individualized single chains of manganese atoms in octahedral coordination. Their magnetic structures are presented
and compared with those of iron derivatives, berthierite (Fe2+Sb2S4) and jamesonite (Fe2+Pb4Sb6S14). Within chains, interactions are antiferromagnetic. Like berthierite, MnSb2S4 shows a spiral magnetic structure with an incommensurate 1D propagation vector [0, 0.369, 0], unchanged with temperature.
In berthierite, the interactions between identical chains are antiferromagnetic, whereas in MnSb2S4 interactions between chains are ferromagnetic along c-axis. Below 6 K, jamesonite and benavidesite have commensurate magnetic structures with the same propagation vector [0.5, 0, 0]:
jamesonite is a canted ferromagnet and iron magnetic moments are mainly oriented along the a-axis, whereas for benavidesite, no angle of canting is detected, and manganese magnetic moments are oriented along b-axis. Below 30 K, for both compounds, one-dimensional magnetic ordering or correlations are visible in the neutron diagrams
and persist down to 1.4 K. 相似文献
8.
E. Molyanyan S. Aghamiri M. R. Talaie N. Iraji 《International Journal of Environmental Science and Technology》2016,13(8):2001-2010
In this work 3-[2-(2-aminoethylamino)ethylamino]propyl trimethoxysilane (TRI) was employed to functionalize MWCNT containing hydroxyl groups (OH-MWCNT), and the XRD, FTIR, TGA and CHNS elemental analysis techniques were used to characterize the resulted adsorbents. The characterization results for amine-MWCNT showed amine groups effectively attached to the surface of the MWCNT. The equilibrium adsorption capacity of pure CO2 and CH4 and their binary mixture on the pristine MWCNT, OH-MWCNT and amine-MWCNT was measured through a set of equilibrium adsorption experiments at 303.2 and 318.2 K. Capacities of all three types of adsorbents for CO2 adsorption were higher than those for methane adsorption. Also, amine-MWCNT demonstrated better performance on CO2 adsorption than the other two adsorbents, especially at low partial pressures. The capacity of amine-MWCNT for pure CO2 adsorption was 2.5 and 4 times as much as those for pristine MWCNT and OH-MWCNT, respectively, at the temperature of 303.2 K and the pressure of 0.2 bar. The binary adsorption experiment revealed that CO2/CH4 selectivity for pristine MWCNT and amine-MWCNT in all molar fractions of CO2 is about 1.77 and 7, respectively. 相似文献
9.
Total dissolved inorganic carbon (TDIC) and its stable isotope ratio δ13CTDIC are used to trace the evolution of the carbon system of groundwater in three UK Permo-Triassic sandstone aquifers. Samples
were collected from multilevel piezometers, open boreholes and sewer sampling points in the British Midlands (Nottingham,
Birmingham and Doncaster) to evaluate both local and regional variations in δ13CTDIC. δ13C samples of matrix and pore water have also been analysed in each aquifer to further constrain the interpretations. Combining
δ13CTDIC ratios with measurements of TDIC and pH clearly distinguishes the principal processes underlying the geochemical evolution
of groundwater in Triassic sandstone aquifers, where processes can be both natural (e.g. carbonate dissolution) and anthropogenic
(sewer-derived recharge). The paper shows that δ13CTDIC resolves ambiguities that arise from the interpretation of TDIC and pH measurements in isolation. Field measurements demonstrate
that, under natural conditions, the carbonate system evolves similarly in each aquifer. An open-system evolution during recharge
largely saturates the groundwater with carbonate depending upon its availability in the sandstone matrix. The contribution
of sewer exfiltration to urban recharge is readily distinguished by lower pH and higher TDIC values without significant changes
in δ13CTDIC. 相似文献
10.
Crystals of hydronium jarosite were synthesized by hydrothermal treatment of Fe(III)–SO4 solutions. Single-crystal XRD refinement with R1=0.0232 for the unique observed reflections (|Fo| > 4F) and wR2=0.0451 for all data gave a=7.3559(8) Å, c=17.019(3) Å, Vo=160.11(4) cm3, and fractional positions for all atoms except the H in the H3O groups. The chemical composition of this sample is described by the formula (H3O)0.91Fe2.91(SO4)2[(OH)5.64(H2O)0.18]. The enthalpy of formation (Hof) is –3694.5 ± 4.6 kJ mol–1, calculated from acid (5.0 N HCl) solution calorimetry data for hydronium jarosite, -FeOOH, MgO, H2O, and -MgSO4. The entropy at standard temperature and pressure (So) is 438.9±0.7 J mol–1 K–1, calculated from adiabatic and semi-adiabatic calorimetry data. The heat capacity (Cp) data between 273 and 400 K were fitted to a Maier-Kelley polynomial Cp(T in K)=280.6 + 0.6149T–3199700T–2. The Gibbs free energy of formation is –3162.2 ± 4.6 kJ mol–1. Speciation and activity calculations for Fe(III)–SO4 solutions show that these new thermodynamic data reproduce the results of solubility experiments with hydronium jarosite. A spin-glass freezing transition was manifested as a broad anomaly in the Cp data, and as a broad maximum in the zero-field-cooled magnetic susceptibility data at 16.5 K. Another anomaly in Cp, below 0.7 K, has been tentatively attributed to spin cluster tunneling. A set of thermodynamic values for an ideal composition end member (H3O)Fe3(SO4)2(OH)6 was estimated: Gof= –3226.4 ± 4.6 kJ mol–1, Hof=–3770.2 ± 4.6 kJ mol–1, So=448.2 ± 0.7 J mol–1 K–1, Cp (T in K)=287.2 + 0.6281T–3286000T–2 (between 273 and 400 K). 相似文献
11.
We present results from low-temperature heat capacity measurements of spinels along the solid solution between MgAl2O4 and MgCr2O4. The data also include new low-temperature heat capacity measurements for MgAl2O4 spinel. Heat capacities were measured between 1.5 and 300 K, and thermochemical functions were derived from the results.
No heat capacity anomaly was observed for MgAl2O4 spinel; however, we observe a low-temperature heat capacity anomaly for Cr-bearing spinels at temperatures below 15 K. From
our data we calculate standard entropies (298.15 K) for Mg(Cr,Al)2O4 spinels. We suggest a standard entropy for MgAl2O4 of 80.9 ± 0.6 J mol−1 K−1. For the solid solution between MgAl2O4 and MgCr2O4, we observe a linear increase of the standard entropies from 80.9 J mol−1 K−1 for MgAl2O4 to 118.3 J mol−1 K−1 for MgCr2O4. 相似文献
12.
C. W. Yong M. C. Warren I. H. Hillier D. J. Vaughan 《Physics and Chemistry of Minerals》2003,30(2):76-87
The adsorption of alkali metal cations on a hydroxylated corundum surface was investigated using high-level electronic structure
calculations, with both cluster Hartree–Fock and periodic density-functional theory approaches. The work concentrates on the
structural aspects of binding sites with threefold oxygen coordination at the basal (0001) surface. It was found that adsorption
at different sites can give rise to a wide range of adsorption energies, which strongly depends on the freedom of surface
hydrogen atoms to adjust their positions. Alkali metal adions from Li+ to Cs+ were studied with the cluster method, periodic plane-wave pseudopotential calculations being carried out for K+ adsorption to validate the cluster results. A site above an octahedral interstice was found to be the least preferred for
cation adsorption, despite having the lowest repulsion from surface aluminium atoms. The strongest adsorption was found over
an aluminium atom in the second layer, because the hydroxyl groups could reorient towards the neighbouring octahedral interstices,
and hence significantly decrease repulsion with the cation. The adsorption energy and the first three interlayer spacings
parallel to the basal surface change systematically with ionic size for each adsorption site. Many of these trends extend
to adsorption of Ca2+, Co2+ and Pb2+, which were also investigated, although a redistribution of 3d electrons in Co2+ results in strong adsorption even at an unfavourable site. The results suggest that it may be possible not only to predict
adsorption behaviour for a wide range of elements, but also to use experimental measurements of interplanar separations to
gain information about contaminated surfaces.
Received: 29 April 2002 / Accepted: 23 October 2002
Acknowledgements The authors thank the Natural Environment Research Council for support in carrying out this work. 相似文献
13.
Light hydrocarbons (LHs) are one of the main petroleum fractions in crude oils, and carry much information regarding the genetic origin and alteration of crude oils. But secondary alterations—especially biodegradation—have a significant effect on the composition of LHs in crude oils. Because most of the LHs affected in oils underwent only slight biodegradation (rank 1 on the biodegradation scale), the variation of LHs can be used to describe more the refined features of biodegradation. Here, 23 crude oils from the Dawanqi Oilfield in the Tarim Basin, NW China, eleven of which have been biodegraded to different extents, were analyzed in order to investigate the effect of slight to minor biodegradation on C6–C7 LHs. The study results showed that biodegradation resulted in the prior depletion of straight-chained alkanes, followed by branched alkanes. In slight and minor biodegraded oils, such biodegradation scale could not sufficiently affect C6–C7 cycloalkanes. For branched C6–C7 alkanes, generally, monomethylalkanes are biodegraded earlier than dimethylalkanes and trimethylalkanes, which indicates that branched alkanes are more resistant to biodegradation, with the increase of substituted methyl groups on parent rings. The degree of alkylation is one of the primary controlling factors on the biodegradation of C6–C7 LHs. There is a particular case: although 2,2,3-trimethylbutane has a relative higher alkylation degree, 2,2-dimethylpentane is more resistant to biodegradation than 2,2,3-trimethylbutane. 2,2-Dimethylpentane is the most resistant to biodegradation in branched C6–C7 alkanes. Furthermore, the 2-methylpentane/3-methylpentane and 2-methylhexane/3-methylhexane ratios decreased steadily with increasing biodegradation, which implies that isomers of bilateral methyl groups are more prone to bacterial attack relative to mid-chain isomers. The position of the alkyls on the carbon skeleton is also one of the critical factors controlling the rate of biodegradation. With increasing biodegradation, Mango’s LH parameters K1 values decrease and K2 values increase, the values of n-heptane and isoheptane decrease, and the indices of methylcyclohexane and cyclohexane increase. LH parameters should be applied cautiously for the biodegraded oils. Because biodegraded samples belong to slight or minor biodegraded oils, the values of n-heptane and isoheptane from Dawanqi Oilfield can better reflect and determine the “Biodegraded” zone. When the heptane value is 0–21 and the isoheptane value is 0–2.6, the crude oil in Dawanqi Oilfield is defined as the “Biodegraded” zone. 相似文献
14.
We have calculated the compressional, vibrational, and thermodynamic properties of Ni3S2 heazlewoodite and the high-pressure orthorhombic phase (with Cmcm symmetry) using the generalized gradient approximation
to the density functional theory in conjunction with the quasi-harmonic approximation. The predicted Raman frequencies of
heazlewoodite are in good agreement with room-temperature measurements. The calculated thermodynamic properties of heazlewoodite
at room conditions agree very well with experiments, but at high temperatures (especially above 500 K) the heat capacity data
from experiments are significantly larger than the quasi-harmonic results, indicating that heazlewoodite is anharmonic. On
the other hand, the obtained vibrational density of states of the orthorhombic phase at 20 GPa reveals a group of low-frequency
vibrational modes which are absent in heazlewoodite. These low-frequency modes contribute substantially to thermal expansivity,
heat capacity, entropy, and Grüneisen parameter of the orthorhombic phase. The calculated phase boundary between heazlewoodite
and the orthorhombic phase is consistent with high-pressure experiments; the predicted transition pressure is 17.9 GPa at
300 K with a negative Clapeyron slope of −8.5 MPa/K. 相似文献
15.
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
16.
The high-pressure behavior of a vanadinite (Pb10(VO4)6Cl2, a = b = 10.3254(5), c = 7.3450(4) Å, space group P63/m), a natural microporous mineral, has been investigated using in-situ HP-synchrotron X-ray powder diffraction up to 7.67 GPa with a diamond anvil cell under hydrostatic conditions. No phase transition has been observed within the pressure range investigated. Axial and volume isothermal Equations of State (EoS) of vanadinite were determined. Fitting the P–V data with a third-order Birch-Murnaghan (BM) EoS, using the data weighted by the uncertainties in P and V, we obtained: V 0 = 681(1) Å3, K 0 = 41(5) GPa, and K′ = 12.5(2.5). The evolution of the lattice constants with P shows a strong anisotropic compression pattern. The axial bulk moduli were calculated with a third-order “linearized” BM-EoS. The EoS parameters are: a 0 = 10.3302(2) Å, K 0(a) = 35(2) GPa and K′(a) = 10(1) for the a-axis; c 0 = 7.3520(3) Å, K 0(c) = 98(4) GPa, and K′(c) = 9(2) for the c-axis (K 0(a):K 0(c) = 1:2.80). Axial and volume Eulerian-finite strain (fe) at different normalized stress (Fe) were calculated. The weighted linear regression through the data points yields the following intercept values: Fe a (0) = 35(2) GPa for the a-axis, Fe c (0) = 98(4) GPa for the c-axis and Fe V (0) = 45(2) GPa for the unit-cell volume. The slope of the regression lines gives rise to K′ values of 10(1) for the a-axis, 9(2) for the c-axis and 11(1) for the unit cell-volume. A comparison between the HP-elastic response of vanadinite and the iso-structural apatite is carried out. The possible reasons of the elastic anisotropy are discussed. 相似文献
17.
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
18.
Shuangmeng Zhai Weihong Xue Daisuke Yamazaki Shuangming Shan Eiji Ito Naotaka Tomioka Akira Shimojuku Ken-ichi Funakoshi 《Physics and Chemistry of Minerals》2011,38(5):357-361
High pressure in situ synchrotron X-ray diffraction experiment of strontium orthophosphate Sr3(PO4)2 has been carried out to 20.0 GPa at room temperature using multianvil apparatus. Fitting a third-order Birch–Murnaghan equation of state to the P–V data yields a volume of V 0 = 498.0 ± 0.1 Å3, an isothermal bulk modulus of K T = 89.5 ± 1.7 GPa, and first pressure derivative of K T ′ = 6.57 ± 0.34. If K T ′ is fixed at 4, K T is obtained as 104.4 ± 1.2 GPa. Analysis of axial compressible modulus shows that the a-axis (K a = 79.6 ± 3.2 GPa) is more compressible than the c-axis (K c = 116.4 ± 4.3 GPa). Based on the high pressure Raman spectroscopic results, the mode Grüneisen parameters are determined and the average mode Grüneisen parameter of PO4 vibrations of Sr3(PO4)2 is calculated to be 0.30(2). 相似文献
19.
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
20.
Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of
the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to semiquantitative agreement with experiment. Two unobserved
phases, Cd3Mg (CO3)4 and CdMg3(CO3)4, are predicted. No new phases are predicted in the CaCO3–MgCO3 system, but a low-lying metastable Ca3Mg(CO3)4 state, analogous to the Cd3Mg(CO3)4 phase is predicted. All of the predicted lowest-lying metastable states, except for huntite CaMg3(CO3)4, have dolomite-related structures, i.e. they are layer structures in which A
m
B
n
cation layers lie perpendicular to the rhombohedral [111] vector.
Received: 6 May 2002 / Accepted: 23 October 2002
Acknowledgements This work was partially supported by NSF contract DMR-0080766 and NIST. 相似文献