Search results for "REFINEMENT"
showing 10 items of 114 documents
Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO(3) (A = Al, Sc, Fe, and In)
2014
The structural properties of calcite-type orthoborates ABO(3) (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and theoretically by means of ab initio total-energy calculations. We found that the calcite-type structure remains stable up to the highest pressure explored in the four studied compounds. Experimental and calculated static geometries (unit-cell parameters and internal coordinates), bulk moduli, and their pressure derivatives are in good agreement. The compressibility along the c axis is roughly three times that along the a axis. Our data clearly indicate that the compressibi…
Discovery of new boron-rich chalcogenides: Orthorhombic B6X (X=S, Se)
2020
The authors thank T. Chauveau (LSPM) for help with Rietveld analysis, A. Jamali (LRCS) for assistance with SEM measurements, and Drs. Y. Tange (SPring-8) and N. Guignot (SOLEIL) for help in synchrotron experiments that were carried out during beamtimes allocated to proposals 2017A1047 & 2018A1121 at SPring-8 and proposal 20170092 at SOLEIL. Ab initio calculations have been performed using Rurik and Arkuda supercomputers. This work was financially supported by the European Union’s Horizon 2020 Research and Innovation Programme under Flintstone2020 project (grant agreement No. 689279). Z.W. thanks the National Science Foundation of China (grant No. 11604159). A.R.O. thanks the Russian Ministr…
New insight into δ-Pu alloy oxidation kinetics highlighted by using in-situ X-ray diffraction coupled with an original Rietveld refinement method
2018
Abstract The reactivity of a δ-Pu alloy was studied under dry oxygen at different temperatures. Phase analysis has shown the presence of α-and β-Pu2O3, PuO2, as well as the destabilisation of the δ-phase. The oxidation kinetics were studied using in-situ X-ray diffraction coupled with an original method of Rietveld refinement enabling an individual monitoring of the growth of each oxide. The results have evidenced a parabolic stage resulting from the thickening of the α-Pu2O3 layer, in which a compressive stress state develops. This stage is followed by the linear growth of a porous PuO2 scale.
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
2018
Abstract CaMoO 4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet–visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces…
On the existence of a pyrochlore-type phase in the system Bi2O3–TiO2
1995
The existence of a bismuth titanate in the range between Bi 2 Ti 4 O 11 (Bi 2 O 3 . 4 TiO 2 ) and Bi 4 Ti 3 O 12 (2 Bi 2 O 3 . 3 TiO 2 ) has been investigated by X-ray diffraction of samples prepared by solid state reactions. For reaction temperatures above 1100 °C and a starting composition Bi 2 O 3 . 2 TiO 2 there appeared additional lines which could be attributed to a cubic face-centred cell with a = 10.354 A. A multiphase Rietveld analysis based on X-ray powder diffraction data confirmed the structural model of a pyrochlore for this compound. There is evidence that this phase belongs to the group of defect pyrochlores with a Bi 3+ -deficiency resulting in a composition of Bi 1.833 Ti 2…
Isomerism in [MCl2(ERR‘)2] (M = Pd, Pt; E = S, Se; R, R‘ = Me, Ph)
2006
A series of thioether and selenoether complexes [MCl2(EPh2)2] and [MCl2(SMePh)2] (M = Pt, Pd; E = S, Se) have been prepared and characterized to explore the isomerism of the complexes in solution and in the solid state. The NMR spectroscopic information indicates that only one isomer is present in solution in case of the palladium complexes, while two isomers are formed in the case of most platinum complexes. Single-crystal X-ray structures of trans-[PdCl2(SPh2)2] (1t), trans-[PdCl2(SePh2)2] (2t), cis-[PtCl2(SePh2)2] (4c), trans-[PdCl2(SMePh)2] (5t), and trans-[PtCl2(SMePh)2] (7t) are reported and have been used as starting points for the X-ray powder diffraction structure determinations us…
Cation Distribution in a Titanium Ferrite Fe2.75Ti0.25O4Measured byin-SituAnomalous Powder Diffraction Using Rietveld Refinement
1998
Many ferrites contain different cations with various valence states and location in the spinel structure. In compounds such as these, only a combination of different techniques such as Mussbauer spectroscopy, IR analysis, and thermogravimetry allows the distribution of cations to be obtained. For very complicated distributions, the mathematical decomposition of derivative thermogravimetric curves (DTG) leading to quantitative distribution is uncertain. In this paper, we present an alternative technique based on resonant diffraction. The anomalous scattering of each cation in the crystalline material is used to determine its amount and position by Rietveld refinement. Since the energy for su…
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
GREENHOUSE EFFECT REDUCTION THROUGH MINE METHANE VALORIZATION: OVERVIEW AND FEASIBILITY STUDY
2017
Although the main reason for the extraction of methane from coal beds continues to address ensuring the safety of workers, an important driver is the need to reduce emissions of greenhouse gases. In order to identify potential technical problems specific for available technologies implementation, we performed a comparative critical analysis, based on which the technically feasible systems resulted, their further selection being based on detailed analysis in financial and investment terms. The research goal was to establish options for using methane gas discharged through central degassing and main ventilation stations currently operational mines in the Jiu Valley collieries; through its lev…
An adaptive rectangular mesh administration and refinement technique with application in cancer invasion models
2022
We present an administration technique for the bookkeeping of adaptive mesh refinement on (hyper-)rectangular meshes. Our technique is a unified approach for h-refinement on 1-, 2- and 3D domains, which is easy to use and avoids traversing the connectivity graph of the ancestry of mesh cells. Due to the employed rectangular mesh structure, the identification of the siblings and the neighbouring cells is greatly simplified. The administration technique is particularly designed for smooth meshes, where the smoothness is dynamically used in the matrix operations. It has a small memory footprint that makes it affordable for a wide range of mesh resolutions over a large class of problems. We pre…