نتایج جستجو برای: neutron diffraction
تعداد نتایج: 106724 فیلتر نتایج به سال:
The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection ...
The answer is yes. A fundamental limit exists, which is not strongly applicable to individual reflections but to a sufficiently large set of reflections such as any set for structure determination. The limit originates from Poisson statistics which gives a minimum (average) error. The proposed limit of significance and a proposed decrease in significance due to data processing are also tested b...
We present single crystal neutron diffraction measurements on multiferroic LuFe(2)O(4). Magnetic reflections are observed below transitions at 240 and 175 K indicating that the magnetic interactions in LuFe(2)O(4) are three-dimensional in character. The magnetic structure is refined as a ferrimagnetic spin configuration below the 240 K transition. Below 175 K a significant broadening of the mag...
Powder neutron diffraction and magnetic susceptibility measurements at 10-300 K have been used to determine the crystal and magnetic structures of brownmillerite type Ca(2)Cr(2)O(5), which was obtained by reduction of the high pressure phase CaCrO(3) through hard-soft chemistry. The ambient temperature crystal structure of Ca(2)Cr(2)O(5) is refined in space group I2mb and the unusual tetrahedra...
The hydrogenation of Li3N at low chemical potential has been studied in situ by time-of-flight powder neutron diffraction and the formation of a non-stoichiometric Li4-2xNH phase and Li4NH observed. The results are interpreted in terms of a model for the reaction pathway involving the production of Li4NH and Li2NH, which subsequently react together to form Li4-2xNH. Possible mechanisms for the ...
The low-temperature proton-ordered counterparts for ice-Ih, ice-III, ice-VI and ice-VII are investigated by first principle methods in conjunction with a graph enumeration technique. Two experimentally well calibrated disorder/order transitions, ice-Ih/ice-XI and ice-VII/ice-VIII, are used to validate the methodology we used herein and in both cases our approach is able to reproduce major exper...
It is well established that at ambient and supercooled conditions water can be described as a percolating network of H bonds. This work is aimed at identifying, by neutron diffraction experiments combined with computer simulations, a percolation line in supercritical water, where the extension of the H-bond network is in question. It is found that in real supercritical water liquidlike states a...
Much consideration has been given to the role of spin-orbit coupling (SOC) in 5d oxides, particularly on the formation of novel electronic states and manifested metal-insulator transitions (MITs). SOC plays a dominant role in 5d(5) iridates (Ir(4+)), undergoing MITs both concurrent (pyrochlores) and separated (perovskites) from the onset of magnetic order. However, the role of SOC for other 5d ...
The atomic pair distribution functions ~PDFs! of four powder samples of YBa2Cu3O61x (x 50.25, 0.45, 0.65, 0.94) at 15 K have been measured by means of pulsed neutron diffraction. The PDF is modeled using a full-profile fitting approach to yield structural parameters. In contrast to earlier x-ray absorption fine structure work we find no evidence of a split apical oxygen site. However, a slightl...
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