Wu Zi-Yu

Experimental and theoretical XANES and EXAFS study of tetra-ferriphlogopite

Experimental and theoretical EXAFS and XANES data on Fe coordination and bond distances have been obtained for a natural tetra-ferriphlogopite. XANES data show a predominance of trivalent iron in tetrahedral coordination. The use of theoretical multiple scattering calculations helps distinguish the contributions to the total spectrum coming from the different iron atoms. EXAFS spectra were reduced and analyzed using the GNXAS programs and Fe has been confirmed to be in tetrahedral coordination, with refined structural data Fe-O = 1.86 A, Fe-Si = 3.24 A, Fe-O-Si = 138°. Moreover, a further contribution from Fe is detected corresponding to a Fe-O distance equal to 2.22 A. This latter contribution (20 mol % of the total Fe ca. ) is interpreted to arise from divalent Fe in octahedral coordination, in excellent agreement with the structural and chemical data.

A user-friendly nano-CT image alignment and 3D reconstruction platform based on LabVIEW

X-ray computed tomography at the nanometer scale (nano-CT) offers a wide range of applications in scientific and industrial areas. Here we describe a reliable, user-friendly, and fast software package based on LabVIEW that may allow us to perform all procedures after the acquisition of raw projection images in order to obtain the inner structure of the investigated sample. A suitable image alignment process to address misalignment problems among image series due to mechanical manufacturing errors, thermal expansion, and other external factors has been considered, together with a novel fast parallel beam 3D reconstruction procedure that was developed ad hoc to perform the tomographic reconstruction. We have obtained remarkably improved reconstruction results at the Beijing Synchrotron Radiation Facility after the image calibration, the fundamental role of this image alignment procedure was confirmed, which minimizes the unwanted blurs and additional streaking artifacts that are always present in reconstructed slices. Moreover, this nano-CT image alignment and its associated 3D reconstruction procedure are fully based on LabVIEW routines, significantly reducing the data post-processing cycle, thus making the activity of the users faster and easier during experimental runs.

Penetrating view of nano-structures in Aleochara verna spermatheca and flagellum by hard X-ray microscopy

A penetrating view of the three-dimensional nanostructure of female spermatheca and male flagellum in the species Aleochara verna is obtained with 100-nm resolution using a hard X-ray microscope, which provides a fast noninvasive imaging technology for insect morphology. Through introducing Zernike phase contrast and heavy metal staining, images taken at 8 keV displayed sufficient contrast for observing nanoscale fine structures, such as the spermatheca cochleate duct and the subapex of the flagellum, which have some implications for the study of the sperm transfer process and genital evolution in insects. This work shows that both the spatial resolution and the contrast characteristic of hard X-ray microscopy are quite promising for insect morphology studies and, particularly, provide an attractive alternative to the destructive techniques used for investigating internal soft tissues.

Theoretical XANES spectra for C76 isomers

Two isolated pentagon rule satisfying isomers of C76 are optimized. And 1(D2) isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure (XANES) spectra are theoretically characterized by the hybrid density functional theory (DFT) method in combination with the full core-hole potentials. Isomer identification of XANES spectra for C76 is found and XANES spectra dependence on local structure of fullerene is discussed.

Reconstructing a complex field from a series of its near-field diffraction patterns

We propose a method for reconstructing a complex field from a series of its near-field diffraction patterns. This method is based on the paraxial Fresnel diffraction equation without making further approximations. Numerical simulations are presented showing that a complex field can even be reconstructed with moderate qualities from its two near-field diffraction patterns and almost exact reconstructions can be obtained when three or more diffraction patterns are used. We also show by numerical simulation that the correct diffraction distances can be recovered in case only coarsely measured values are available. This method may be applied to phase imaging of weak-absorption objects.

Comparative analysis of phase extraction methods based on phase-stepping and shifting curve in grating interferometry

Two phase extraction methods which are based separately on phase-stepping and shifting curve are mainly used in phase-sensitive imaging in gating interferometry to determine the x-ray phase shift induced by an object in the beam. In this paper, the authors perform a full comparative analysis and present the main virtues and limitations of these two methods according to the theoretical analysis of the grating interferometry.

The Mössbauer spectrum of the new mineral fluorannite

The mineral fluorannite, a new member in trioctahedral micas, has been approved by the Commission on New Minerals and Mineral Names (CNMMN) in 1999. Here a room-temperature Mossbauer data of this new mineral from Suzhou, China was reported and interpreted in terms of quadrupole splitting distributions (QSDs). Based on QSD analysis, the overall of QSDs at 298 K can be interpreted in terms of four QSD contributions centered at QS = 2.571 mm/s for Fe 2+ -O 4 (OH) 2 octahedra (cis and trans not resolved), QS = 2.255 mm/s for Fe 2+ -O 4 (OH)F octahedra (cis and trans not resolved), QS = 2.166 mm/s for cis-Fe 2+ -O 4 F 2 octahedra, and QS = 1.278 mm/s for trans-Fe 2+ -O 4 F 2 octahedra. The ferric iron spectral component with CS = 0.378 mm/s and QS = 0.645 mm/s was also characterized.

Investigation of noise properties in grating-based x-ray phase tomography with reverse projection method*

The relationship between noise variance and spatial resolution in grating-based x-ray phase computed tomography (PCT) imaging is investigated with reverse projection extraction method, and the noise variances of the reconstructed absorption coefficient and refractive index decrement are compared. For the differential phase contrast method, the noise variance in the differential projection images follows the same inverse-square law with spatial resolution as in conventional absorption-based x-ray imaging projections. However, both theoretical analysis and simulations demonstrate that in PCT the noise variance of the reconstructed refractive index decrement scales with spatial resolution follows an inverse linear relationship at fixed slice thickness, while the noise variance of the reconstructed absorption coefficient conforms with the inverse cubic law. The results indicate that, for the same noise variance level, PCT imaging may enable higher spatial resolution than conventional absorption computed tomography (ACT), while ACT benefits more from degraded spatial resolution. This could be a useful guidance in imaging the inner structure of the sample in higher spatial resolution.

Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

The hydrated shell of both Fe2+ and Fe3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe2+ and Fe3+ are characterized by a regular octahedron with an Fe-O distance ...