Computer Techniques for Faster X-Ray Diffraction Phase Identification

1984 ◽  
pp. 21-26 ◽  
Author(s):  
Raymond P. Goehner ◽  
Mary F. Garbauskas
Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1969
Author(s):  
Riccardo Scarfiello ◽  
Elisabetta Mazzotta ◽  
Davide Altamura ◽  
Concetta Nobile ◽  
Rosanna Mastria ◽  
...  

The surface and structural characterization techniques of three atom-thick bi-dimensional 2D-WS2 colloidal nanocrystals cross the limit of bulk investigation, offering the possibility of simultaneous phase identification, structural-to-morphological evaluation, and surface chemical description. In the present study, we report a rational understanding based on X-ray photoelectron spectroscopy (XPS) and structural inspection of two kinds of dimensionally controllable 2D-WS2 colloidal nanoflakes (NFLs) generated with a surfactant assisted non-hydrolytic route. The qualitative and quantitative determination of 1T’ and 2H phases based on W 4f XPS signal components, together with the presence of two kinds of sulfur ions, S22− and S2−, based on S 2p signal and related to the formation of WS2 and WOxSy in a mixed oxygen-sulfur environment, are carefully reported and discussed for both nanocrystals breeds. The XPS results are used as an input for detailed X-ray Diffraction (XRD) analysis allowing for a clear discrimination of NFLs crystal habit, and an estimation of the exact number of atomic monolayers composing the 2D-WS2 nanocrystalline samples.


2012 ◽  
Vol 20 (2) ◽  
pp. 7-7
Author(s):  
Charles Lyman

This year marks the 100th anniversary of the discovery of X-ray diffraction and the 85th anniversary of electron diffraction (see Microscopy Pioneers). For most of the time since their introduction, microscopists have known these two techniques as the primary phase identification methods used in conjunction with various microscopies. However, these two diffraction methods also have played enormous roles in understanding the structure of matter, as well as the nature of both X rays and electrons.


2019 ◽  
Vol 5 (4) ◽  
pp. 61 ◽  
Author(s):  
Raja ◽  
Esquenazi ◽  
Jones ◽  
Li ◽  
Brinson ◽  
...  

In this work, as-received HiPCO single walled carbon nanotubes (SWCNTs) are incorporated in a controllable manner at various concentrations into Cu-SWCNT composites via electroless plating, by varying the related reaction times, with polyethylene glycol (PEG) used as a dispersing agent. The resultant samples were analyzed using scanning electron microscopy (SEM) for morphology assessment, energy dispersive X-ray analysis (EDX) and X-ray photoelectron spectroscopy (XPS) for elemental analysis, X-ray diffraction (XRD) for the assessment of crystal phase identification, and Raman spectroscopy for the confirmation of the presence of the incorporated SWCNTs. The Cu-SWCNT composites were found to contain carbon, catalytic iron (associated with the raw, as-received SWCNTs), oxygen, and copper; the latter was found to be inversely proportional to carbon and iron contents. The oxygen (associated with both the SWCNT defect sites and oxidized copper surfaces) remained more or less constant regardless of the proportion of SWCNTs in the composites. The Raman IG:ID ratio remains within the experimental error constant, indicating that the electroless deposition does not have a deleterious effect on the SWCNTs. At short deposition times, SEM revealed a relatively dense structure comprising a distinctive fibrous morphology, suggestive of an underlying SWCNT substrate coated with copper; however, with increasing deposition, a more porous morphology is observed. The size of the granular particles increases up until 10 min of reaction, after which time it remains unchanged.


2007 ◽  
Vol 43 (1) ◽  
pp. 21-28 ◽  
Author(s):  
C. Tang ◽  
Y. Du ◽  
H. Xu ◽  
S. Hao ◽  
L. Zhang

To ascertain whether the liquid miscibility gap exists in the Ce-Mn system, 3 key alloys are prepared by arc melting the pure elements, annealed at specified temperature for 20 minutes, quenched in ice water and then subjected to X-ray diffraction (XRD) analysis for phase identification and to scanning electron microscopy (SEM) with energy dispersive X-ray analysis for microstructure observation and composition analysis. The XRD examination indicated that terminal solutions based on Ce and Mn exist in the water-quenched alloys. No compound was detected. Microstructure observation and composition analysis indicate the nonexistence of the liquid miscibility gap. The newly assessed Ce-Mn phase diagram was presented. .


2014 ◽  
Vol 08 (02) ◽  
pp. 211-215 ◽  
Author(s):  
Yeliz Guven ◽  
Elif Bahar Tuna ◽  
Muzaffer Emin Dincol ◽  
Oya Aktoren

ABSTRACT Objective: The purpose of this study was to investigate and compare the crystalline structures of recently released MTA Plus (MTA-P), MTA Angelus (MTA-A), DiaRoot BioAggregate (BA) by X-ray diffraction (XRD) analysis. Materials and Methods: Phase analysis was carried out on powder and set forms of tested materials. The powder specimens placed into sample holders that were packed with a glass slide and the set samples prepared according to the manufacturer's instructions were placed into molds. The samples after being set for three days at 37°C and 100% humidity in an incubator were mounted onto the XRD machine and phase identification was accomplished using a search-match software program. Results: XRD findings indicated that major constituents of MTA-P were bismuth oxide, portlandite, dicalcium silicate and tricalcium silicate. The crystal structure of MTA-A were similar to those of MTA-P except for the absence of portlandite. Additionally, MTA-A had tricalcium aluminate differing from MTA-P. BA mainly differed from MTA-P and MTA-A by the radiopacifier (tantalum oxide-TO) in its composition. Conclusions: The majority of constituents of the tested materials have shown similarity except for the presence of tricalcium aluminate in MTA-A and the inclusion of TO in BA. In addition, set MTA-P showed a strong peak of portlandite.


2020 ◽  
Vol 17 (169) ◽  
pp. 20200216 ◽  
Author(s):  
Pierre Gueriau ◽  
Solenn Réguer ◽  
Nicolas Leclercq ◽  
Camila Cupello ◽  
Paulo M. Brito ◽  
...  

Fossils, including those that occasionally preserve decay-prone soft tissues, are mostly made of minerals. Accessing their chemical composition provides unique insight into their past biology and/or the mechanisms by which they preserve, leading to a series of developments in chemical and elemental imaging. However, the mineral composition of fossils, particularly where soft tissues are preserved, is often only inferred indirectly from elemental data, while X-ray diffraction that specifically provides phase identification received little attention. Here, we show the use of synchrotron radiation to generate not only X-ray fluorescence elemental maps of a fossil, but also mineralogical maps in transmission geometry using a two-dimensional area detector placed behind the fossil. This innovative approach was applied to millimetre-thick cross-sections prepared through three-dimensionally preserved fossils, as well as to compressed fossils. It identifies and maps mineral phases and their distribution at the microscale over centimetre-sized areas, benefitting from the elemental information collected synchronously, and further informs on texture (preferential orientation), crystallite size and local strain. Probing such crystallographic information is instrumental in defining mineralization sequences, reconstructing the fossilization environment and constraining preservation biases. Similarly, this approach could potentially provide new knowledge on other (bio)mineralization processes in environmental sciences. We also illustrate that mineralogical contrasts between fossil tissues and/or the encasing sedimentary matrix can be used to visualize hidden anatomies in fossils.


1999 ◽  
Vol 146 (9) ◽  
pp. 3510-3515 ◽  
Author(s):  
H. C. Liu ◽  
S. H. Tsai ◽  
J. W. Hsu ◽  
H. C. Shih

1983 ◽  
Vol 27 ◽  
pp. 21-26
Author(s):  
Raymond P. Goehner ◽  
Mary F. Garbauskas

AbstractThis paper describes the procedures used to retrieve JCPDS powder diffraction data by certain characteristics. These characteristics may include chemistry, mineral name, highest intensity dspacing, largest dspacing, PDF number, etc. The storage scheme used for the powder data and the procedures used to enhance the retrieval speed are described.


2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Jin-Woong Lee ◽  
Woon Bae Park ◽  
Jin Hee Lee ◽  
Satendra Pal Singh ◽  
Kee-Sun Sohn

AbstractHere we report a facile, prompt protocol based on deep-learning techniques to sort out intricate phase identification and quantification problems in complex multiphase inorganic compounds. We simulate plausible powder X-ray diffraction (XRD) patterns for 170 inorganic compounds in the Sr-Li-Al-O quaternary compositional pool, wherein promising LED phosphors have been recently discovered. Finally, 1,785,405 synthetic XRD patterns are prepared by combinatorically mixing the simulated powder XRD patterns of 170 inorganic compounds. Convolutional neural network (CNN) models are built and eventually trained using this large prepared dataset. The fully trained CNN model promptly and accurately identifies the constituent phases in complex multiphase inorganic compounds. Although the CNN is trained using the simulated XRD data, a test with real experimental XRD data returns an accuracy of nearly 100% for phase identification and 86% for three-step-phase-fraction quantification.


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