Journal of Applied Crystallography最新文献_第6页

Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering. 对比变化小角中子散射部分散射函数的误差评定。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010872

Koichi Mayumi, Tatsuro Oda, Shinya Miyajima, Ippei Obayashi, Kazuaki Tanaka

{"title":"Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering.","authors":"Koichi Mayumi, Tatsuro Oda, Shinya Miyajima, Ippei Obayashi, Kazuaki Tanaka","doi":"10.1107/S1600576724010872","DOIUrl":"10.1107/S1600576724010872","url":null,"abstract":"Contrast-variation small-angle neutron scattering (CV-SANS) is a powerful tool to evaluate the structure of multi-component systems by decomposing the scattering intensities I measured with different scattering contrasts into partial scattering functions S of self- and cross-correlations between components. The measured I contains a measurement error ΔI, and ΔI results in an uncertainty in the partial scattering functions ΔS. However, the error propagation from ΔI to ΔS has not been quantitatively clarified. In this work, we have established deterministic and statistical approaches to determine ΔS from ΔI. We have applied the two methods to (i) computational data for a core-shell sphere, and experimental CV-SANS data of (ii) clay/polyethylene glycol aqueous solutions and (iii) polyrotaxane solutions, and have successfully estimated the errors in S. The quantitative error estimation in S offers a strategy to optimize the combination of scattering contrasts to minimize error propagation.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"4-17"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798507/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364790","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

Thermal diffuse scattering analysis of Ag₂O binary system via X-ray powder diffraction. Ag2O二元体系的x射线粉末衍射热扩散散射分析。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010756

Marcelo Augusto Malagutti, Binayak Mukherjee, Himanshu Nautiyal, Sebastian Bette, Narges Ataollahi, Robert Dinnebier, Paolo Scardi

{"title":"Thermal diffuse scattering analysis of Ag2O binary system via X-ray powder diffraction.","authors":"Marcelo Augusto Malagutti, Binayak Mukherjee, Himanshu Nautiyal, Sebastian Bette, Narges Ataollahi, Robert Dinnebier, Paolo Scardi","doi":"10.1107/S1600576724010756","DOIUrl":"10.1107/S1600576724010756","url":null,"abstract":"Diffuse scattering is a component of the powder pattern bearing information on the local atomic structure and disorder of crystalline materials. It is visible in the X-ray diffraction patterns of binary structures like Ag2O, which has a large mean squared displacement for its constituent elements. Pair distribution function (PDF) analysis is widely employed to extract this local structural information, embedded in the widths of PDF peaks. However, obtaining the PDF from experimental data requires a Fourier transform, which introduces aberrations in the transformed data due to instrument resolution, complicating the distinction between its static and dynamic components. In this work, the analysis of thermal diffuse scattering is performed directly on the X-ray powder pattern, using the traditional Rietveld method integrated with a correlated displacement model for atomic pairs. The Ag2O case study data were collected using synchrotron radiation at room temperature, supplemented by laboratory experiments up to 200°C. An Einstein model was used to obtain the harmonic and anharmonic force constants of the system. The force constants were also obtained via density functional theory and ab initio molecular dynamics simulations and showed similar values to the experiments. The analysis reveals the complex dynamic structure of Ag2O, characterized by high anisotropy in phonon dispersion relations and the presence of soft phonon modes, which explain the significant displacement parameters observed. The proposed approach can be easily employed for other binary or more complex systems to understand the dynamics of local forces through X-ray diffraction analysis.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"18-30"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798509/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364285","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

Bias caused by a popular weighting scheme. 由流行的加权方案引起的偏差。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011889

Julian Henn

引用次数: 0

Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors. 用静态区域探测器对薄膜掠入射x射线衍射的强度校正。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010628

Fabian Gasser, Josef Simbrunner, Marten Huck, Armin Moser, Hans-Georg Steinrück, Roland Resel

{"title":"Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors.","authors":"Fabian Gasser, Josef Simbrunner, Marten Huck, Armin Moser, Hans-Georg Steinrück, Roland Resel","doi":"10.1107/S1600576724010628","DOIUrl":"10.1107/S1600576724010628","url":null,"abstract":"Grazing-incidence X-ray diffraction (GIXD) is the technique of choice for obtaining crystallographic information from thin films. An essential step in the evaluation of GIXD data is the extraction of peak intensities, as they are directly linked to the positions of individual atoms within the crystal unit cell. In order to obtain reliable intensities independent of the experimental setup, a variety of correction factors need to be applied to measured GIXD raw data. These include the polarization of the incident beam, solid-angle variations, absorption effects, the transmission coefficient and the Lorentz correction. The aim of this work is to provide a systematic compilation of these intensity corrections required for state-of-the-art GIXD setups with static area detectors. In a first step, analytical formulae are derived on the basis of theoretical considerations. The obtained intensity corrections are then applied to measured GIXD raw data from samples with different textures, including a single crystal and thin films containing either randomly distributed or oriented crystallites. By taking advantage of the symmetries inherent in the different types of textures, integrated peak intensities are determined, and these are compared with intensities calculated from single-crystal diffraction data from the literature. Accurate intensity corrections promise an improved quality of crystal structure solution from thin films and contribute to achieving accurate phase and texture quantifications from GIXD measurements.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"96-106"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798510/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364798","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

Journal of Applied Crystallography welcomes eight new Co-editors. 《应用晶体学杂志》欢迎8位新的联合编辑。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S160057672500072X

Janos Hajdu, Garry J McIntyre, Flora Meilleur

引用次数: 0

hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS. 基于hkl的离散低维结构模型的总散射图计算。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011749

Karsten Mesecke

引用次数: 0

An extended thermal pressure equation of state for sodium fluoride. 氟化钠的扩展热压状态方程。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576725000330

Lewis A Clough, Nicholas P Funnell, Christopher J Ridley, Dominik Daisenberger, Joseph A Hriljac, Matic Lozinšek, Ross J Angel, Simon Parsons

{"title":"An extended thermal pressure equation of state for sodium fluoride.","authors":"Lewis A Clough, Nicholas P Funnell, Christopher J Ridley, Dominik Daisenberger, Joseph A Hriljac, Matic Lozinšek, Ross J Angel, Simon Parsons","doi":"10.1107/S1600576725000330","DOIUrl":"10.1107/S1600576725000330","url":null,"abstract":"The effect of pressure and temperature on the unit-cell volume of NaF has been measured by X-ray powder diffraction at ambient pressure between 12 and 300 K and neutron powder diffraction up to 5 GPa between 140 and 350 K. These data have been combined with high-pressure volume data at 300 and 950 K to 25 GPa and adiabatic bulk modulus data to 650 K to define an equation of state for NaF relating molar volume to both temperature and pressure. The model combines a fourth-order Birch-Murnaghan equation of state at 295 K with a Mie-Grüneisen-Debye model for thermal pressure. The parameters of the model set at 295 K and ambient pressure are as follows: reference unit-cell volume V 0 = 14.9724 (5) cm3 mol-1, isothermal bulk modulus K 0T = 46.79 (14) GPa, first derivative of the bulk modulus K'0T = 5.72 (12), second derivative of the bulk modulus K''0T = -0.43 (4) GPa-1, Debye temperature T MGD = 459 (3) K, and Anderson Grüneisen parameters γ0 = 1.547 (11) and q = 0.94 (18).","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"227-232"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798522/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364755","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

Application of signal separation to diffraction image compression and serial crystallography. 信号分离在衍射图像压缩和序列晶体学中的应用。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011038

Jérôme Kieffer, Julien Orlans, Nicolas Coquelle, Samuel Debionne, Shibom Basu, Alejandro Homs, Gianluca Santoni, Daniele De Sanctis

引用次数: 0

A new technical solution to the problem of increasing the resolution of X-ray diffraction methods. 提高x射线衍射方法分辨率的新技术解决方案。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011130

H R Drmeyan, S A Mkhitaryan, A H Mkrtchyan

{"title":"A new technical solution to the problem of increasing the resolution of X-ray diffraction methods.","authors":"H R Drmeyan, S A Mkhitaryan, A H Mkrtchyan","doi":"10.1107/S1600576724011130","DOIUrl":"https://doi.org/10.1107/S1600576724011130","url":null,"abstract":"A new technical solution to the problem of increasing the resolution of X-ray diffraction methods has been proposed and implemented, based on linearly enlarging the X-ray topographic patterns. For implementation of the suggested method, a novel device has been developed, created and tested that makes it possible to scan synchronously the slit for transmitting separate parts of the X-ray diffraction pattern and the X-ray film with a predetermined speed ratio. The possibility of significantly increasing the resolution of X-ray diffraction patterns with the suggested new scanning method has been experimentally proven. It was shown that if individual parts of the diffracted beam are passed successively through a narrow slit, which is synchronously scanned along with the X-ray detecting film, we obtain an enlargement in topographic patterns. A proposed scheme for enlarging the image in parts and a description and the operating principle of the scanning device are also presented. The relationship between the ratio of the speeds of the slit and the X-ray film movement and the parameters of the scanning device and the sample (slit width, total thickness of thin crystals, thickness of a thick crystal etc.) was revealed. The speeds of the reciprocating motion of the slit and the X-ray film were calculated. It has been experimentally proven that the scanning process does not introduce new information into the interference pattern but only enlarges it, since these patterns in sectional topograms differ only in size in the scattering plane.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"71-75"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798520/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364752","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

Characterization and calibration of DECTRIS PILATUS3 X CdTe 2M high-Z hybrid pixel detector for high-precision powder diffraction measurements. 用于高精度粉末衍射测量的DECTRIS PILATUS3 X CdTe 2M高z混合像素探测器的表征和校准。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010033

Gavin B M Vaughan, Stefano Checchia, Marco Di Michiel

引用次数: 0