Journal of Applied Crystallography最新文献

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IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-17
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引用次数: 0
DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra DFT2FEFFIT:基于密度函数理论的结构工具包,用于分析 EXAFS 光谱
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-17 DOI: 10.1107/s1600576724005454
Alain Manceau, Romain Brossier, Olivier Mathon, K. Lomachenko, Marius Retegan, P. Glatzel, S. Steinmann
{"title":"DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra","authors":"Alain Manceau, Romain Brossier, Olivier Mathon, K. Lomachenko, Marius Retegan, P. Glatzel, S. Steinmann","doi":"10.1107/s1600576724005454","DOIUrl":"https://doi.org/10.1107/s1600576724005454","url":null,"abstract":"This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141828445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method 采用直接推导法测定与结晶和非结晶填料复合的聚苯硫醚的结晶度
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-11 DOI: 10.1107/S1600576724005065
Hideo Toraya
{"title":"Determination of the degree of crystallinity of polyphenylene sulfide composited with crystalline and non-crystalline fillers by applying the direct derivation method","authors":"Hideo Toraya","doi":"10.1107/S1600576724005065","DOIUrl":"10.1107/S1600576724005065","url":null,"abstract":"<p>A new procedure for determining the degree of crystallinity (DOC) has been recently proposed, and it has been verified using experimental and computer-generated powder diffractometry data [Toraya (2023). <i>J. Appl. Cryst.</i><b>56</b>, 1751–1763]. As an application to real materials like engineering plastics, this procedure is here applied to the DOC determination of plate-like polyphenylene sulfide (PPS) samples, composited with crystalline and non-crystalline fillers. The coexistence of partially crystallized polymer with non-crystalline fillers in target materials makes it difficult to separate the non-crystalline part of the partially crystallized polymer. This problem is here solved by the inverse application of the direct derivation (DD) method for quantitative phase analysis (QPA). The intensity–composition (IC) formula used in the DD method can derive the weight fractions of the individual components from just the total sums of observed intensities and the chemical composition data for these components [Toraya (2016). <i>J. Appl. Cryst.</i><b>49</b>, 1508–1516]. For the present purpose, the IC formula has been inversely applied to calculate the relative intensity ratios of individual components under the assumption that the chemical compositions and weight fractions of the respective components are known. The total halo intensity could then be separated into the non-crystalline part of the polymer and the non-crystalline filler. Analyzed results of PPS composites in four different DOCs are reported.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141655878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring a nanostructured X-ray optical device for improved spatial resolution in laboratory X-ray diffraction imaging 探索纳米结构 X 射线光学设备,提高实验室 X 射线衍射成像的空间分辨率
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-11 DOI: 10.1107/S1600576724005727
Masaki Yamanashi
{"title":"Exploring a nanostructured X-ray optical device for improved spatial resolution in laboratory X-ray diffraction imaging","authors":"Masaki Yamanashi","doi":"10.1107/S1600576724005727","DOIUrl":"https://doi.org/10.1107/S1600576724005727","url":null,"abstract":"<p>Analytical methods with wide field range and high spatial resolution are required to observe the distribution of the crystal structure in micro-regions undergoing macroscopic chemical reactions. A recent X-ray diffraction (XRD) imaging method combines XRD with an X-ray optical device such as a glass polycapillary consisting of a bundle of numerous monocapillaries. The former provides the crystal structure, while the latter controls the shape of the incident or diffracted X-rays and retains the positional information of the sample. Although reducing the monocapillary pore size should improve the spatial resolution, manufacturing technology challenges must be overcome. Here, an anodic aluminium oxide (AAO) film, which forms self-ordered porous nanostructures by anodic oxidation in an electrolyte, is applied as an X-ray optical device. The AAO film (pore diameter: 110 nm; size of the disc: 11 mm; and thickness: 620 µm) was fabricated by anodization in a mixture of oxalic acid and ethylene glycol. The film was incorporated into a laboratory XRD instrument. Compared with using a glass polycapillary alone, using a combination of a glass polycapillary and the AAO film improved the spatial resolution of the XRD imaging method by 40%. This XRD imaging method should not only provide practical analysis in a laboratory environment but also support various observations of the crystal structure distribution.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnetic contrast layers with functional SiO2 coatings for soft-matter studies with polarized neutron reflectometry 利用偏振中子反射仪进行软物质研究的功能性二氧化硅涂层磁对比层
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-11 DOI: 10.1107/S1600576724005387
Olga Dikaia, Alessandra Luchini, Tommy Nylander, Alexei Grunin, Alexei Vorobiev, Alexandr Goikhman
{"title":"Magnetic contrast layers with functional SiO2 coatings for soft-matter studies with polarized neutron reflectometry","authors":"Olga Dikaia,&nbsp;Alessandra Luchini,&nbsp;Tommy Nylander,&nbsp;Alexei Grunin,&nbsp;Alexei Vorobiev,&nbsp;Alexandr Goikhman","doi":"10.1107/S1600576724005387","DOIUrl":"https://doi.org/10.1107/S1600576724005387","url":null,"abstract":"<p>This study introduces silicon substrates with a switchable magnetic contrast layer (MCL) for polarized neutron reflectometry (PNR) experiments at the solid–liquid interface to study soft-matter surface layers. During standard neutron reflectometry (NR) experiments on soft-matter samples, structural and compositional information is obtained by collecting experimental data with different isotopic contrasts on the same sample. This approach is normally referred to as contrast matching, and it can be achieved by using solvents with different isotopic contrast, <i>e.g.</i> different H<sub>2</sub>O/D<sub>2</sub>O ratios, and/or by selective deuteration of the molecules. However, some soft-matter systems might be perturbed by this approach, or it might be difficult to implement, particularly in the case of biological samples. In these scenarios, solid substrates with an MCL are an appealing alternative, as the magnetic contrast with the substrate can be used for partial recovery of information on the sample structure. More specifically, in this study, a magnetically soft Fe layer coated with SiO<sub>2</sub> was produced by ion-beam sputter deposition on silicon substrates of different sizes. The structure was evaluated using X-ray reflectometry, atomic force microscopy, vibrating sample magnetometry and PNR. The collected data showed the high quality and repeatability of the MCL parameters, regardless of the substrate size or the thickness of the capping SiO<sub>2</sub> layer. Previously proposed substrates with an iron MCL used an Au capping layer. The SiO<sub>2</sub> capping layer proposed here allows reproduction of the typical surface of a standard silicon substrate used for NR experiments and is compatible with a large variety of soft-matter samples. This application is demonstrated with ready-to-use 50 × 50 × 10 mm substrates in PNR experiments for the characterization of a lipid bilayer in a single solvent contrast. Overall, the article highlights the potential of PNR with an MCL for the investigation of soft-matter samples.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-11
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-11
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 5.2 3区 材料科学
Journal of Applied Crystallography Pub Date : 2024-07-04
{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":null,"pages":null},"PeriodicalIF":5.2,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141967239","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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