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Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction 面向重元素MATTS数据库的扩展:波函数基集对由波函数导出的多极模型的影响
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17 DOI: 10.1107/S1600576724009841
Vladislav Ignat'ev, Paulina Maria Dominiak

The MATTS (multipolar atom types from theory and statistical clustering) data bank is an advanced tool for crystal structure refinement and properties analysis. It applies a multipole model (MM), which describes the asphericity of the atomic electron density and helps to interpret X-ray or electron diffraction data better than approaches based on the spherical atoms approximation. The generation of MATTS data involves density functional theory calculations, and until recently we used the B3LYP/6-31G** level of theory for this stage. However, it was not so clear how the wavefunction level of theory, especially the basis set used, influenced the resulting MM. This study investigates the influence of the wavefunction basis set on the resulting MM from a charge density point of view. For this purpose, we used charge density related properties, such as correlation of electrostatic potentials, atomic electron populations and average electrostatic potential values. The complex analysis reveals that, within the framework of MATTS data generation, the size of the basis set used has the most significant impact on the MM's charge density quality, and switching from double- to triple-zeta basis sets helps notably improve the charge density related properties. This research sets the foundation for the creation of a new version of the MATTS data bank, which will be expanded to include atom types for elements heavier than Kr and selected metal complexes important for biological systems.

MATTS(理论与统计聚类的多极原子类型)数据库是一种用于晶体结构细化和性质分析的先进工具。它采用多极模型(MM),该模型描述了原子电子密度的非球面性,并有助于比基于球形原子近似的方法更好地解释x射线或电子衍射数据。MATTS数据的生成涉及密度泛函理论计算,直到最近我们才使用B3LYP/6-31G**级理论进行这一阶段的计算。然而,尚不清楚理论的波函数水平,特别是所使用的基集,如何影响所得的MM。本研究从电荷密度的角度研究了波函数基集对所得MM的影响。为此,我们使用了电荷密度相关的性质,如静电势、原子电子居群和平均静电势值的相关性。复变分析表明,在MATTS数据生成框架内,基集的大小对MM的电荷密度质量影响最为显著,从双基集切换到三基集有助于显著改善电荷密度相关特性。这项研究为创建新版本的MATTS数据库奠定了基础,该数据库将扩展到包括比Kr重的元素的原子类型和对生物系统重要的选定金属配合物。
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引用次数: 0
Verification of a method for determining the degree of crystallinity using experimental and computer-generated powder diffraction patterns. Corrigendum 用实验和计算机生成的粉末衍射图确定结晶度的方法的验证。应改正的错误
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17 DOI: 10.1107/S1600576724010823
Hideo Toraya

An erroneous equation and some values of related parameters in the paper by Toraya [J. Appl. Cryst. (2023), 56, 1751–1763] are corrected.

Toraya在论文中提出的一个错误方程及相关参数的一些值[J]。达成。结晶的。(2023), 56, 1751-1763]。
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引用次数: 0
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17
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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. Corrigendum 用直接推导法测定结晶和非结晶填料复合聚苯硫醚的结晶度。应改正的错误
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17 DOI: 10.1107/S1600576724010811
Hideo Toraya

An erroneous equation and some values of related parameters in the paper by Toraya [J. Appl. Cryst. (2024), 57, 1115–1126] are corrected.

Toraya在论文中提出的一个错误方程及相关参数的一些值[J]。达成。结晶的。(2024), 57, 1115-1126]。
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引用次数: 0
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17
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引用次数: 0
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-08
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引用次数: 0
Position-independent product increase rate in a shaker mill revealed by position-resolved in situ synchrotron powder X-ray diffraction 位置分辨原位同步加速器粉末x射线衍射揭示了振动磨机中与位置无关的产品增长率
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-08 DOI: 10.1107/S1600576724010057
Hidetaka Kasai, Eiji Nishibori

We investigated the position and time dependence of a mechanochemical reaction induced by ball milling using in situ synchrotron powder X-ray diffraction with changing X-ray irradiation position. The mechanochemical reduction of AgCl with Cu was monitored in situ with the X-rays incident at two different vertical positions on the jar. Our previously developed multi-distance Rietveld method was applied to analyze the in situ diffraction data with a 1 min resolution. Both the vertical and the horizontal sample positions were determined using the sample-to-detector distances from the in situ data. Position dependence was found in the powder spreading and induction time. We reveal that the increase rate of the product is independent of the sample position when measured with a 1 min time resolution, confirming the validity of in situ monitoring of part of the space in a milling jar for a gradual mechanochemical reaction.

利用原位同步加速器粉末x射线衍射研究了随x射线照射位置变化而引起的球磨机械化学反应的位置和时间依赖性。用x射线在两个不同的垂直位置入射,现场监测了AgCl与Cu的机械化学还原。我们先前开发的多距离Rietveld方法用于分析1分钟分辨率的原位衍射数据。垂直和水平的样品位置都是利用原位数据的样品到探测器的距离来确定的。铺粉时间和感应时间存在位置依赖性。我们发现,当以1分钟的时间分辨率测量时,产品的增加速率与样品位置无关,证实了在磨矿罐中对部分空间进行渐进机械化学反应的原位监测的有效性。
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引用次数: 0
Small-angle scattering and dark-field imaging for validation of a new neutron far-field interferometer 新型中子远场干涉仪的小角散射和暗场成像验证
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-08 DOI: 10.1107/S1600576724009944
Caitlyn M. Wolf, Peter Bajcsy, Wei-Ren Chen, Robert M. Dalgliesh, M. Cyrus Daugherty, Liliana de Campo, Fumiaki Funama, Lilin He, Michael G Huber, David L. Jacobson, Paul Kienzle, Youngju Kim, Hubert King, Nikolai N. Klimov, Jacob M. LaManna, Fankang Li, Alexander M. Long, Ryan Murphy, Gergely Nagy, Sarah M. Robinson, Pushkar Sathe, Gregory N. Smith, Anna Sokolova, Sven C. Vogel, Erik B. Watkins, Yuxuan Zhang, Daniel S. Hussey, Katie M. Weigandt

The continued advancement of complex materials often requires a deeper understanding of the structure–function relationship across many length scales, which quickly becomes an arduous task when multiple measurements are required to characterize hierarchical and inherently heterogeneous materials. Therefore, there are benefits in the simultaneous characterization of multiple length scales. At the National Institute of Standards and Technology, a new neutron far-field interferometer is under development that aims to enable a multi-scale measurement combining the best of small-angle neutron scattering (SANS) and neutron imaging and tomography. Spatially resolved structural information on the same length scales as SANS (0.001–1 µm) and ultra-small-angle neutron scattering (USANS, 0.1–10 µm) will be collected via dark-field imaging simultaneously with regular attenuation radiography (>10 µm). The dark field is analogous to the polarization loss measured in spin-echo SANS (SESANS) and is related to isotropic SANS through a Hankel transform. Therefore, we use this close relationship and analyze results from SANS, USANS, SESANS and dark-field imaging of monodisperse spheres as a validation metric for the interferometry measurements. The results also highlight the strengths and weaknesses of these neutron techniques for both steady-state and pulsed neutron sources. Finally, we present an example of the value added by the spatial resolution enabled by dark-field imaging in the study of more complex heterogeneous materials. This information would otherwise be lost in other small-angle scattering measurements averaged over the sample.

复杂材料的持续发展往往需要对许多长度尺度上的结构-功能关系有更深入的了解,当需要多次测量来表征分层和内在异质性材料时,这很快就成为一项艰巨的任务。因此,同时表征多个长度尺度是有好处的。在国家标准与技术研究所,一种新的中子远场干涉仪正在开发中,旨在结合小角度中子散射(SANS)和中子成像和层析成像的最佳效果,实现多尺度测量。通过暗场成像与常规衰减射线照相(>10µm)同时收集与SANS(0.001-1µm)和超小角中子散射(USANS, 0.1-10µm)相同长度尺度的空间分辨结构信息。暗场类似于自旋回波SANS (SESANS)测量的极化损耗,并通过汉克尔变换与各向同性SANS相关。因此,我们利用这种密切关系,分析了SANS、USANS、SESANS和单分散球体暗场成像的结果,作为干涉测量的验证指标。结果还突出了这些中子技术在稳态和脉冲中子源中的优缺点。最后,我们给出了一个由暗场成像实现的空间分辨率在研究更复杂的非均质材料中所增加的价值的例子。否则,在对样品进行的其他小角度散射测量中,这些信息就会丢失。
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引用次数: 0
Laboratory X-ray powder micro-diffraction in the research of painted artworks 实验室x射线粉末微衍射在绘画艺术品研究中的应用
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-08 DOI: 10.1107/S1600576724008975
Silvie Švarcová, Petr Bezdička, Janka Hradilová, David Hradil

Painted artworks represent a significant group of cultural heritage artifacts, which are primarily admired because of their aesthetic quality. Nevertheless, the value of each particular painting depends also on what is known about it. Material investigation of paintings is one of the most reliable sources of information. Materials in painted artworks (i.e. panel, easel and miniature paintings, wall paintings, polychromed sculptures etc.) represent an extensive set of inorganic and organic phases, which are often present in complicated mixtures and exhibit characteristics reflecting their geological genesis (mineral pigments), manufacturing technology (artificial pigments), diverse biological nature (binders or dyes) or secondary changes (degradation or intentional later interventions). The analyses of paintings are often made challenging by the heterogeneous nature and minute size of micro-samples or, in some cases, even by the impossibility of sampling due to the preciousness, fragility or small dimensions of the artwork. This review demonstrates the successful implementation of laboratory X-ray powder micro-diffraction for material investigation of paintings, illustrating its efficiency for mineralogical analysis of (i) earth-based materials indicating the provenance of paintings, (ii) copper-based pigments pointing to their origin, and (iii) products of both salt corrosion and saponification enabling one to reveal the deterioration and probable original appearance of artworks.

绘画艺术品是一组重要的文化遗产,主要是因为它们的美学品质而受到赞赏。然而,每幅特定画作的价值也取决于人们对它的了解程度。对绘画的材料调查是最可靠的信息来源之一。绘画艺术品中的材料(即面板,架上和微型绘画,壁画,多色雕塑等)代表了广泛的无机和有机相,这些相通常以复杂的混合物存在,并表现出反映其地质成因(矿物颜料),制造技术(人造颜料),多样化的生物性质(粘合剂或染料)或二次变化(降解或有意的后期干预)的特征。由于微观样品的异质性和微小尺寸,或者在某些情况下,由于艺术品的珍贵、脆弱或小尺寸,甚至不可能采样,对绘画的分析往往具有挑战性。这篇综述展示了实验室x射线粉末微衍射在绘画材料调查中的成功实施,说明了它在矿物学分析方面的效率:(i)表明绘画来源的土基材料,(ii)指向它们起源的铜基颜料,以及(iii)盐腐蚀和saponification的产物,使人们能够揭示艺术品的变质和可能的原始外观。
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引用次数: 0
IF 5.2 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-04
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Journal of Applied Crystallography
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