排序方式： 共有16条查询结果，搜索用时 859 毫秒
1.
M. Koch-Müller P. Dera Y. Fei H. Hellwig Z. Liu J. Van Orman R. Wirth 《Physics and Chemistry of Minerals》2005,32(5-6):349-361
We synthesized superhydrous phase B (shy-B) at 22 GPa and two different temperatures: 1200°C (LT) and 1400°C (HT) using a
multi-anvil apparatus. The samples were investigated by transmission electron microscopy (TEM), single crystal X-ray diffraction,
Raman and IR spectroscopy. The IR spectra were collected on polycrystalline thin-films and single crystals using synchrotron
radiation, as well as a conventional IR source at ambient conditions and in situ at various pressures (up to 15 GPa) and temperatures
(down to −180°C). Our studies show that shy-B exists in two polymorphic forms. As expected from crystal chemistry, the LT
polymorph crystallizes in a lower symmetry space group (Pnn2), whereas the HT polymorph assumes a higher symmetry space group (Pnnm). TEM shows that both modifications consist of nearly perfect crystals with almost no lattice defects or inclusions of additional
phases. IR spectra taken on polycrystalline thin films exhibit just one symmetric OH band and 29 lattice modes for the HT
polymorph in contrast to two intense but asymmetric OH stretching bands and at least 48 lattice modes for the LT sample. The
IR spectra differ not only in the number of bands, but also in the response of the bands to changes in pressure. The pressure
derivatives for the IR bands are higher for the HT polymorph indicating that the high symmetry form is more compressible than
the low symmetry form. Polarized, low-temperature single-crystal IR spectra indicate that in the LT-polymorph extensive ordering
occurs not only at the Mg sites but also at the hydrogen sites. 相似文献
2.
3.
The aim of this study is to present an automatic approach for olive tree dendrometric parameter estimation from airborne laser scanning (ALS) data. The proposed method is based on a unique combination of the alpha-shape algorithm applied to normalized point cloud and principal component analysis. A key issue of the alpha-shape algorithm is to define the α parameter, as it directly affects the crown delineation results. We propose to adjust this parameter based on a group of representative trees in an orchard for which the classical field measurements were performed. The best value of the α parameter is one whose correlation coefficient of dendrometric parameters between field measurements and estimated values is the highest. We determined crown diameters as principal components of ALS points representing a delineated crown. The method was applied to a test area of an olive orchard in Spain. The tree dendrometric parameters estimated from ALS data were compared with field measurements to assess the quality of the developed approach. We found the method to be equally good or even superior to previously investigated semi-automatic methods. The average error is 19% for tree height, 53% for crown base height, and 13% and 9% for the length of the longer diameter and perpendicular diameter, respectively. 相似文献
4.
Przemyslaw Dera John D. Lazarz Vitali B. Prakapenka Madison Barkley Robert T. Downs 《Physics and Chemistry of Minerals》2011,38(7):517-529
Single-crystal X-ray diffraction experiments with SiO2 α-cristobalite reveal that the well-known reversible displacive phase transition to cristobalite-II, which occurs at approximately
1.8 GPa, can be suppressed by rapid pressure increase, leading to an overpressurized metastable state, persisting to pressure
as high as 10 GPa. In another, slow pressure increase experiment, the monoclinic high-pressure phase-II was observed to form
at ~1.8 GPa, in agreement with earlier in situ studies, and its crystal structure has been unambiguously determined. Single-crystal
data have been used to refine the structure models of both phases over the range of pressure up to the threshold of formation
of cristobalite X-I at ~12 GPa, providing important constraints on the feasibility of the two competing silica densification
models proposed in the literature, based on quantum mechanical calculations. Preliminary diffraction data obtained for cristobalite
X-I reveal a monoclinic unit cell that contradicts the currently assumed model. 相似文献
5.
6.
Yu Ye Joseph R. Smyth Steven D. Jacobsen Wendy R. Panero David A. Brown Tomoo Katsura Yun-Yuan Chang Joshua P. Townsend Przemyslaw Dera Sergey Tkachev Cayman Unterborn Zhenxian Liu Céline Goujon 《Contributions to Mineralogy and Petrology》2013,166(5):1375-1388
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
7.
Esther S. Posner Przemyslaw Dera Robert T. Downs John D. Lazarz Peyton Irmen 《Physics and Chemistry of Minerals》2014,41(9):695-707
The crystal structures of natural jadeite, NaAlSi2O6, and synthetic kosmochlor, NaCrSi2O6, were studied at room temperature, under hydrostatic conditions, up to pressures of 30.4 (1) and 40.2 (1) GPa, respectively, using single-crystal synchrotron X-ray diffraction. Pressure–volume data have been fit to a third-order Birch–Murnaghan equation of state yielding V 0 = 402.5 (4) Å3, K 0 = 136 (3) GPa, and K 0 ′ = 3.3 (2) for jadeite and V 0 = 420.0 (3) Å3, K 0 = 123 (2) GPa and K 0 ′ = 3.61 (9) for kosmochlor. Both phases exhibit anisotropic compression with unit-strain axial ratios of 1.00:1.95:2.09 for jadeite at 30.4 (1) GPa and 1:00:2.15:2.43 for kosmochlor at 40.2 (1) GPa. Analysis of procrystal electron density distribution shows that the coordination of Na changes from 6 to 8 between 9.28 (Origlieri et al. in Am Mineral 88:1025–1032, 2003) and 18.5 (1) GPa in kosmochlor, which is also marked by a decrease in unit-strain anisotropy. Na in jadeite remains six-coordinated at 21.5 (1) GPa. Structure refinements indicate a change in the compression mechanism of kosmochlor at about 31 GPa in both the kinking of SiO4 tetrahedral chains and rate of tetrahedral compression. Below 31 GPa, the O3–O3–O3 chain extension angle and Si tetrahedral volume in kosmochlor decrease linearly with pressure, whereas above 31 GPa the kinking ceases and the rate of Si tetrahedral compression increases by greater than a factor of two. No evidence of phase transitions was observed over the studied pressure ranges. 相似文献
8.
G. D. Gatta W. Morgenroth P. Dera S. Petitgirard H.-P. Liermann 《Physics and Chemistry of Minerals》2014,41(8):569-577
The behavior of a natural topaz, Al2.00Si1.05O4.00(OH0.26F1.75), has been investigated by means of in situ single-crystal synchrotron X-ray diffraction up to 45 GPa. No phase transition or change in the compressional regime has been observed within the pressure-range investigated. The compressional behavior was described with a third-order Birch–Murnaghan equation of state (III-BM-EoS). The III-BM-EoS parameters, simultaneously refined using the data weighted by the uncertainties in P and V, are as follows: K V = 158(4) GPa and K V ′ = 3.3(3). The confidence ellipse at 68.3 % (Δχ2 = 2.30, 1σ) was calculated starting from the variance–covariance matrix of K V and K′ obtained from the III-BM-EoS least-square procedure. The ellipse is elongated with a negative slope, indicating a negative correlation of the parameters K V and K V ′, with K V = 158 ± 6 GPa and K V ′ = 3.3 ± 4. A linearized III-BM-EoS was used to obtain the axial-EoS parameters (at room-P), yielding: K(a) = 146(5) GPa [β a = 1/(3K(a)) = 0.00228(6) GPa?1] and K′(a) = 4.6(3) for the a-axis; K(b) = 220(4) GPa [β b = 0.00152(4) GPa?1] and K′(b) = 2.6(3) for the b-axis; K(c) = 132(4) GPa [β c = 0.00252(7) GPa?1] and K′(c) = 3.3(3) for the c-axis. The elastic anisotropy of topaz at room-P can be expressed as: K(a):K(b):K(c) = 1.10:1.67:1.00 (β a:β b:β c = 1.50:1.00:1.66). A series of structure refinements have been performed based on the intensity data collected at high pressure, showing that the P-induced structure evolution at the atomic scale is mainly represented by polyhedral compression along with inter-polyhedral tilting. A comparative analysis of the elastic behavior and P/T-stability of topaz polymorphs and “phase egg” (i.e., AlSiO3OH) is carried out. 相似文献
9.
Przemyslaw Dera Jawad Nisar Rajeev Ahuja Sergey Tkachev Vitali B. Prakapenka 《Physics and Chemistry of Minerals》2013,40(2):183-193
The nickel arsenide (B81) and related crystal structures are among the most important crystallographic arrangements assumed by Fe and Ni compounds with light elements such as Si, O, S, and P, expected to be present in planetary cores. Despite the simple structure, some of these materials like troilite (FeS) exhibit complex phase diagrams and rich polymorphism, involving significant changes in interatomic bonding and physical properties. NiP (oP16) represents one of the two principal structure distortions found in the nickel arsenide family and is characterized by P–P bonding interactions that lead to the formation of P2 dimers. In the current study, the single-crystal synchrotron X-ray diffraction technique, aided by first principles density functional theory (DFT) calculations, has been applied to examine the compression behavior of NiP up to 30 GPa. Two new reversible displacive phase transitions leading to orthorhombic high-pressure phases with Pearson symbols oP40 and oC24 were found to occur at approximately 8.5 and 25.0 GPa, respectively. The oP40 phase has the primitive Pnma space group with unit cell a = 4.7729(5) Å, b = 16.6619(12) Å, and c = 5.8071(8) Å at 16.3(1) GPa and is a superstructure of the ambient oP16 phase with multiplicity of 2.5. The oC24 phase has the acentric Cmc21 space group with unit cell a = 9.695(6) Å, b = 5.7101(9) Å, and c = 4.7438(6) Å at 28.5(1) GPa and is a superstructure of the oP16 phase with multiplicity of 1.5. DFT calculations fully support the observed sequence of phase transitions. The two new phases constitute logical next stages of P sublattice polymerization, in which the dilution of the P3 units, introduced in the first high-pressure phase, decreases, leading to compositions of Ni20(P3)4(P2)4 and Ni12(P3)4, and provide important clues to understanding of phase relations and transformation pathways in the NiAs family. 相似文献
10.
Joshua P. Townsend Yun-Yuan Chang Xiaoting Lou Miguel Merino Scott J. Kirklin Jeff W. Doak Ahmed Issa Chris Wolverton Sergey N. Tkachev Przemyslaw Dera Steven D. Jacobsen 《Physics and Chemistry of Minerals》2013,40(5):447-453
At ambient conditions, witherite is the stable form of BaCO3 and has the aragonite structure with space group Pmcn. Above ~10 GPa, BaCO3 adopts a post-aragonite structure with space group Pmmn. High-pressure and high-temperature synchrotron X-ray diffraction experiments were used to study the stability and equation of state of post-aragonite BaCO3, which remained stable to the highest experimental P–T conditions of 150 GPa and 2,000 K. We obtained a bulk modulus K 0 = 88(2) GPa with $K'$ = 4.8(3) and V 0 = 128.1(5) Å3 using a third-order Birch-Murnaghan fit to the 300 K experimental data. We also carried out density functional theory (DFT) calculations of enthalpy (H) of two structures of BaCO3 relative to the enthalpy of the post-aragonite phase. In agreement with previous studies and the current experiments, the calculations show aragonite to post-aragonite phase transitions at ~8 GPa. We also tested a potential high-pressure post–post-aragonite structure (space group C222 1 ) featuring four-fold coordination of oxygen around carbon. In agreement with previous DFT studies, ΔH between the C222 1 structure and post-aragonite (Pmmn) decreases with pressure, but the Pmmn structure remains energetically favorable to pressures greater than 200 GPa. We conclude that post–post-aragonite phase transformations of carbonates do not follow systematic trends observed for post-aragonite transitions governed solely by the ionic radii of their metal cations. 相似文献