Journal of Applied Crystallography最新文献_第6页

Structure refinement and anisotropic atomic displacement parameters of 1M Illite: Rietveld and pair distribution function analysis using synchrotron X-ray radiation. 1M伊利石的结构精化和各向异性原子位移参数：Rietveld和同步x射线辐射对分布函数分析。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-20 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725004170

Seungyeol Lee

{"title":"Structure refinement and anisotropic atomic displacement parameters of 1M Illite: Rietveld and pair distribution function analysis using synchrotron X-ray radiation.","authors":"Seungyeol Lee","doi":"10.1107/S1600576725004170","DOIUrl":"10.1107/S1600576725004170","url":null,"abstract":"Illite, a widespread clay mineral, plays a pivotal role in geological processes, notably as an indicator in diagenetic and hydro-thermal alteration environments, and possesses significant industrial relevance in applications including ceramics, construction and catalysis. However, challenges including its nanoscale crystallinity, structural disorder and frequent interstratification with other clay minerals have hindered detailed structural characterization using conventional X-ray diffraction (XRD) techniques. This study employs integrated synchrotron XRD and pair distribution function (PDF) analysis to elucidate the crystal structure of the 1M illite polytype, yielding the first determination of its anisotropic atomic displacement parameters (U aniso). These U aniso parameters provide critical insights into atomic dynamics and static disorder within the structure, enabling a more refined understanding of structure-property relationships. This integrated approach, combining synchrotron XRD, Rietveld refinement and PDF analysis, yields a comprehensive structural characterization, capturing both average crystallographic and local atomic arrangements. Considering illite's widespread geological occurrence and industrial importance, this high-precision structural dataset, especially the determined U aniso values, provides a crucial benchmark for future modeling and simulation efforts targeting accurate prediction of its physicochemical behavior.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1185-1190"},"PeriodicalIF":2.8,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321013/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Desmearing small-angle scattering data by central moment expansions of instrument resolution. 利用仪器分辨率的中心矩展开对小角散射数据进行分解。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-20 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725004212

Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Christoph U Wildgruber, Chi-Huan Tung, Changwoo Do, Wei-Ren Chen

{"title":"Desmearing small-angle scattering data by central moment expansions of instrument resolution.","authors":"Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Christoph U Wildgruber, Chi-Huan Tung, Changwoo Do, Wei-Ren Chen","doi":"10.1107/S1600576725004212","DOIUrl":"10.1107/S1600576725004212","url":null,"abstract":"This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1355-1359"},"PeriodicalIF":2.8,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321025/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How X-ray dark-field imaging relates to small-angle X-ray scattering measurements. x射线暗场成像与小角度x射线散射测量的关系。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-20 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725004017

Clara Magnin, Manuel Fernández Martínez, Dan Mihai Cenda, Blandine Lantz, Scott Barton, Bertrand Faure, Emmanuel Brun

{"title":"How X-ray dark-field imaging relates to small-angle X-ray scattering measurements.","authors":"Clara Magnin, Manuel Fernández Martínez, Dan Mihai Cenda, Blandine Lantz, Scott Barton, Bertrand Faure, Emmanuel Brun","doi":"10.1107/S1600576725004017","DOIUrl":"10.1107/S1600576725004017","url":null,"abstract":"Dark-field (DF) imaging is a recent X-ray imaging modality which is promising because it gives access to information not resolved in conventional transmission X-ray imaging. The DF technique was first introduced as a loss of visibility of the grating interferometry modulations. DF signal is now measured with all the different X-ray phase contrast setups such as beam tracking or modulation-based imaging. Using a dedicated setup [Magnin et al. (2023). Opt. Lett. 48, 5839-5842], we present in the present article combined measurements of small-angle X-ray scattering and DF signal on the same material. We confirm that DF imaging is sensitive to multiple refraction from a sample, as can be found in the literature on lung imaging, but we show that the DF signal is also sensitive to scattering events. Finally, we measure a porous membrane that creates both types of signal (scattering and refraction), showing that, contrary to existing models, it is difficult to be quantitative about DF.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1347-1354"},"PeriodicalIF":2.8,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Three-point bending behavior of individual ZnO nanowires studied by in situ Laue microdiffraction. 用原位劳埃微衍射研究了ZnO纳米线的三点弯曲行为。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-16 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725003668

Soufiane Saïdi, Michael Texier, Shruti Sharma, Gustavo Ardila, Céline Ternon, Jean-Sébastien Micha, Stéphanie Escoubas, Olivier Thomas, Thomas W Cornelius

{"title":"Three-point bending behavior of individual ZnO nanowires studied by in situ Laue microdiffraction.","authors":"Soufiane Saïdi, Michael Texier, Shruti Sharma, Gustavo Ardila, Céline Ternon, Jean-Sébastien Micha, Stéphanie Escoubas, Olivier Thomas, Thomas W Cornelius","doi":"10.1107/S1600576725003668","DOIUrl":"10.1107/S1600576725003668","url":null,"abstract":"The mechanical behavior of piezoelectric semiconductor ZnO nanowires was studied in three-point bending configuration using the custom-built atomic force microscope SFINX coupled with in situ Laue microdiffraction. Besides bending, torsion of the nanowires was shown during mechanical loading. A fracture strength of up to 3 GPa was demonstrated, which is about one order of magnitude higher than that for bulk ZnO. In the case of a piezoelectric material like ZnO, this fracture strength represents the maximum elastic strain that could eventually be converted into electrical energy by the piezoelectric effect. The significantly increased fracture strength found for nanowires compared with bulk ZnO thus offers increased energy-harvesting potential from material flexing. While bulk ZnO is a brittle material, plasticity with the storage of dislocations in the basal plane was shown in the three-point bent ZnO nanowires.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1149-1158"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321028/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789235","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Incorporating the direct derivation method and molecular scattering power method into the Rietveld quantitative phase analysis routine in TOPAS. 将直接推导法和分子散射功率法引入到TOPAS的Rietveld定量相分析程序中。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-16 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725004054

Xiaodong Wang, Henry Spratt

{"title":"Incorporating the direct derivation method and molecular scattering power method into the Rietveld quantitative phase analysis routine in TOPAS.","authors":"Xiaodong Wang, Henry Spratt","doi":"10.1107/S1600576725004054","DOIUrl":"https://doi.org/10.1107/S1600576725004054","url":null,"abstract":"The equations of the direct derivation method (DDM) and the unit-cell scattering power method are reviewed in this report. Their relationships and connections to the conventional Rietveld quantitative phase analysis (QPA) are revealed, leading to the development of the Ck -corrected DDM and the molecular scattering power (MSP) method. Both methods can be seamlessly integrated into the conventional Rietveld QPA routine as hybrid QPA, i.e. they enable fitting phases of partially or no known crystal structure simultaneously with conventional crystal structure modelling of other known crystalline phases. The accuracies of these hybrid QPA methods are evaluated using a calculated X-ray diffraction pattern for a mixture, the IUCr round robin CPD-1 dataset and synthetic mixtures of disordered source clay minerals (kaolinite KGa-2, chlorite CCa-2) with corundum, using both Launch Mode and Graphical User Interface (GUI) Mode of the TOPAS software. Although the accuracies of these hybrid QPA methods are slightly lower than that of conventional Rietveld QPA, their absolute deviations from weighed percentages are scarcely larger than 3 wt%. Compared with the original DDM, the Ck correction enhances QPA accuracy, particularly for mixtures containing phases of large differences in average atomic number. An advantage over the original unit-cell scattering power method is that the proposed MSP method eliminates the need to know the lattice parameters, unit-cell volume or number of molecules in the unit cell.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1159-1173"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321032/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pydidas: a tool for automated X-ray diffraction data analysis. 自动x射线衍射数据分析工具。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-16 eCollection Date: 2025-08-01 DOI: 10.1107/S160057672500398X

Malte Storm, Peter Staron, Christina Krywka

引用次数: 0

Comparison of time-of-flight and MIEZE neutron spectroscopy of H₂O. H2O的飞行时间和MIEZE中子能谱的比较。

IF 2.8 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-06-16 eCollection Date: 2025-08-01 DOI: 10.1107/S1600576725003620

Lukas Beddrich, Johanna K Jochum, Philipp Bender, Leonie Spitz, Andreas Wendl, Christian Franz, Sebastian Busch, Fanni Juranyi, Christian Pfleiderer, Olaf Soltwedel

{"title":"Comparison of time-of-flight and MIEZE neutron spectroscopy of H2O.","authors":"Lukas Beddrich, Johanna K Jochum, Philipp Bender, Leonie Spitz, Andreas Wendl, Christian Franz, Sebastian Busch, Fanni Juranyi, Christian Pfleiderer, Olaf Soltwedel","doi":"10.1107/S1600576725003620","DOIUrl":"10.1107/S1600576725003620","url":null,"abstract":"We report a comparison of modulation of intensity with zero effort (MIEZE), a neutron spin-echo technique, and neutron time-of-flight (ToF) spectroscopy, a conventional neutron scattering method. The evaluation of the respective recorded signals, which can be described by the intermediate scattering function I(Q, τ) (MIEZE) and the dynamic structure factor S(Q, E) (ToF), involves a Fourier transformation that requires detailed knowledge of the detector efficiency, instrumental resolution, signal background and range of validity of the spin-echo approximation. It is demonstrated that data obtained from pure water align well within the framework presented here, thereby extending the applicability of the MIEZE technique beyond the spin-echo approximation and emphasizing the complementarity of the two methods. Computational methods, such as molecular dynamics simulations, are highlighted as essential for enhancing the understanding of complex systems. Together, MIEZE and ToF provide a powerful framework for investigating dynamic processes across different time and energy domains, with particular attention required to ensure identical sample geometries for meaningful comparisons.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 4","pages":"1122-1137"},"PeriodicalIF":2.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12321016/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144789227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Shielded magnetic small-angle neutron scattering for characterization of radioactive samples. 用于放射性样品表征的屏蔽磁小角中子散射。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-31 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725003176

Kevin G Field, Caleb P Massey, Kurt R Smith, Samuel A Briggs, Dalong Zhang, Kenneth C Littrell

{"title":"Shielded magnetic small-angle neutron scattering for characterization of radioactive samples.","authors":"Kevin G Field, Caleb P Massey, Kurt R Smith, Samuel A Briggs, Dalong Zhang, Kenneth C Littrell","doi":"10.1107/S1600576725003176","DOIUrl":"10.1107/S1600576725003176","url":null,"abstract":"The development of a Pb-shielded fixture for the execution of a small-angle neutron scattering (SANS)-based workflow for interrogation of highly irradiated nuclear materials has been explored. The Pb shielding was specially designed to reduce the detected radioactivity from the specimen during SANS experiments, and the overall configuration is termed shielded magnetic SANS (SM-SANS). Two FeCrAl-based alloys, C35M and 125YF, were examined with the SM-SANS technique using a free-form size distribution locally monodisperse model in both the as-received and irradiated states. Quantitative values derived from the free-form size distribution were compared with atom probe tomography experiments. Microstructural and compositional parameters determined using the two characterization techniques were complements of each other. The results demonstrate that the SM-SANS technique is an effective means of characterizing nanoscale clustering in irradiated material systems and provides new avenues for investigating radioactive material microstructures.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"1000-1014"},"PeriodicalIF":6.1,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135976/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced estimation method for partial scattering functions in contrast variation small-angle neutron scattering via Gaussian process regression with prior knowledge of smoothness. 利用平滑先验知识的高斯过程回归增强对比变化小角中子散射部分散射函数估计方法。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-31 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725003334

Ippei Obayashi, Shinya Miyajima, Kazuaki Tanaka, Koichi Mayumi

{"title":"Enhanced estimation method for partial scattering functions in contrast variation small-angle neutron scattering via Gaussian process regression with prior knowledge of smoothness.","authors":"Ippei Obayashi, Shinya Miyajima, Kazuaki Tanaka, Koichi Mayumi","doi":"10.1107/S1600576725003334","DOIUrl":"10.1107/S1600576725003334","url":null,"abstract":"Contrast variation small-angle neutron scattering (CV-SANS) is a powerful tool for evaluating the structure of multi-component systems. In CV-SANS, the scattering intensities I(Q) measured with different scattering contrasts are de-com-posed into partial scattering functions S(Q) of the self- and cross-correlations between components. Since the measurement has a measurement error, S(Q) must be estimated statistically from I(Q). If no prior knowledge about S(Q) is available, the least-squares method is best, and this is the most popular estimation method. However, if prior knowledge is available, the estimation can be improved using Bayesian inference in a statistically authorized way. In this paper, we propose a novel method to improve the estimation of S(Q), based on Gaussian process regression using prior knowledge about the smoothness and flatness of S(Q). We demonstrate the method using synthetic core-shell and experimental polyrotaxane SANS data.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"976-991"},"PeriodicalIF":6.1,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135983/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The in crystallo optical spectroscopy toolbox. 晶体光学光谱工具箱。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-05-31 eCollection Date: 2025-06-01 DOI: 10.1107/S1600576725003541

Nicolas Caramello, Virgile Adam, Arwen R Pearson, Antoine Royant

{"title":"The in crystallo optical spectroscopy toolbox.","authors":"Nicolas Caramello, Virgile Adam, Arwen R Pearson, Antoine Royant","doi":"10.1107/S1600576725003541","DOIUrl":"10.1107/S1600576725003541","url":null,"abstract":"Over the past ten years, there has been a surge in the demand for in crystallo optical spectroscopy (icOS), since optical spectroscopy is one of the few biophysical characterization methods applicable to both protein solutions and crystals. Historically, icOS has been used to compare the state of proteins in crystals and in solution, and to assess their functionality by determining the redox state of metal ions, cofactors or chromophores. The recent rejuvenation of time-resolved crystallography experiments has sparked a renewed interest in optical spectroscopy as a bridge between kinetic studies in solution and in the crystalline state. The method of icOS can be defined as the ensemble of spectroscopic techniques in the UV-visible-infrared range that can be applied to crystals. It has also been instrumental in understanding specific X-ray radiation damage to redox-sensitive parts of proteins. Spectra recorded from crystals are affected by crystal orientation, shape or position due to various optical phenomena. Fortunately, these can be modelled and their effect can be corrected. The icOS laboratory at the European Synchrotron Radiation Facility (ESRF) specializes in recording UV-Vis absorption, fluorescence emission and Raman spectra from protein crystals. Here, we present a suite of utilities that streamline the analysis and correction of UV-Vis absorption icOS data, encased in a graphical interface. This was originally developed for the icOS laboratory at ESRF but is available as a standalone package, with the aim of making icOS more accessible.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"1068-1078"},"PeriodicalIF":6.1,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135974/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144234186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0