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Mechanical properties and magnetic and electronic properties tuned via strain in two-dimensional non-van der Waals hematene 二维非范德华铁素体的力学性质以及通过应变调谐的磁性和电子性质
Pub Date : 2023-03-01 DOI: 10.1016/j.nucana.2023.100061
Chan Gao , Chandra Veer Singh

Two-dimensional (2D) non-van der Waals hematene has increasingly attracted attention in the applications of photocatalysis, spintronic devices, and magnetic storage media. Mechanical properties as well as magnetic and electronic properties tuned via strain in two-dimensional non-van der Waals Fe-terminated (hematene-1) and O-terminated hematene (hematene-2) have been systematically studied using the first principles density functional theory. The stress-strain relationships for 2D hematene-1 and hematene-2 demonstrate the influence of biaxial strain is larger than that of uniaxial strain, and under uniaxial strain, the stress-strain relationships transform from the isotropic and linear elastic behavior under small strain to the anisotropic and nonlinear response under large strain. For hematene-1 under uniaxial and biaxial strain and hematene-2 under biaxial strain, the magnetic moments of Fe1 and Fe2 atoms increase monotonically with applied strain, while for hematene-2 under uniaxial strain, the magnetic moment of Fe1 atom first decreases and then increases with applied strain, and the case is opposite for Fe2 atom. For hematene-1, the band gap decreases with increasing strain from −10% to 7%, while for hematene-2 under uniaxial strain, the spin up band gap decreases with increasing strain, and the case is opposite for the spin down band gap. The present work not only provides a basic understanding of the mechanical properties of 2D hematene but also demonstrates its magnetic and electronic properties tuned by strain engineering for the potential possibility in both spintronic and catalytic applications.

二维(2D)非范德华血红素在光催化、自旋电子器件和磁性存储介质的应用中越来越受到关注。利用第一性原理密度泛函理论,系统地研究了二维非范德华铁封端(血红素-1)和O-封端血红素(血红素-2)的力学性能以及通过应变调节的磁性和电子性能。二维血红素-1和血红素-2的应力-应变关系表明,双轴应变的影响大于单轴应变,在单轴应变下,应力-应力关系从小应变下的各向同性和线性弹性行为转变为大应变下的异性和非线性响应。对于单轴和双轴应变下的血红素-1和双轴应变时的血红素-2,Fe1和Fe2原子的磁矩随外加应变单调增加,而对于单轴应变下的血红蛋白-2,Fe2原子则相反。对于血红素-1,带隙随着应变从−10%增加到7%而减小,而对于单轴应变下的血红素-2,自旋向上带隙随着应力的增加而减小,自旋向下带隙的情况相反。目前的工作不仅提供了对2D血红素的机械性能的基本理解,而且还证明了其通过应变工程调节的磁性和电子性能,从而在自旋电子和催化应用中具有潜在的可能性。
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引用次数: 0
Sol-gel fabrication of porous ceria microspheres for thermochemical carbon dioxide (CO2) splitting 溶胶-凝胶法制备用于热化学二氧化碳(CO2)裂解的多孔二氧化铈微球
Pub Date : 2023-03-01 DOI: 10.1016/j.nucana.2023.100063
Jianxing Ma , Jie Chen , Xiao Geng , Brett Alford , Zhao Zhang , Hai Xiao , Jianhua Tong , Fei Peng

Porous CeO2 has been of great interest recently, due to its great catalytic efficiency in splitting CO2 into CO and O2. Porous CeO2 microspheres are the key to scaling up such reactions in the fluidized-bed solar thermochemical reactors. In this paper, we report the processing and CO2 splitting performance of porous ceria microspheres. To fabricate the porous ceria microspheres, homogenous cerium-based sol-gel precursors were synthesized from cerium acetate. The acrylamide (AM) was used as both solidification and pore-generation agent. The polymerization of acrylamide facilitated the conversion of liquid droplets to solid gel microspheres. The optimal AM content was around 20 wt%, ensuring both sufficient porosity and the integrity of the ceria microspheres after thermal decomposition. After heat treatment at 1500 °C for 1 h, porous CeO2 microspheres were obtained, with an average diameter of ∼800 μm and surface area of 2.9 m2/g. These microspheres had high porosity and good sphericity. The CO2 splitting performances of these microspheres were characterized using thermogravimetric analysis (TGA). During the thermal cycles between 1000 and 1400 °C, the O2 yield of porous ceria microspheres was 49 μmol/g, and the CO yield was 88 μmol/g. Compared with porous ceria granules of particle size of ∼800 μm, the porous ceria microspheres exhibited higher O2 and CO production yields. After thermochemical cycles, the microspheres were not sintered together, and the surface area was slightly reduced to 2.7 m2/g.

多孔CeO2由于其在将CO2分解为CO和O2方面具有很高的催化效率,最近引起了人们的极大兴趣。多孔CeO2微球是在流化床太阳能热化学反应器中扩大此类反应的关键。在本文中,我们报道了多孔二氧化铈微球的加工和CO2分解性能。为了制备多孔二氧化铈微球,以乙酸铈为原料合成了均匀的铈基溶胶-凝胶前驱体。丙烯酰胺(AM)同时用作固化剂和造孔剂。丙烯酰胺的聚合促进了液滴向固体凝胶微球的转化。最佳AM含量约为20wt%,确保了热分解后二氧化铈微球的足够孔隙率和完整性。在1500°C下热处理1小时后,获得了平均直径为~800μm、表面积为2.9m2/g的多孔CeO2微球。这些微球具有高孔隙率和良好的球形度。利用热重分析(TGA)对这些微球的CO2裂解性能进行了表征。在1000至1400°C的热循环过程中,多孔二氧化铈微球的O2产率为49μmol/g,CO产率为88μmol/g。与粒径为~800μm的多孔二氧化铈颗粒相比,多孔二氧化锆微球表现出更高的O2和CO产量。在热化学循环之后,微球没有烧结在一起,并且表面积略微减小到2.7m2/g。
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引用次数: 2
Calibration of a PIXE system at Peking University 北京大学PIXE系统的校准
Pub Date : 2023-03-01 DOI: 10.1016/j.nucana.2023.100059
Zeqing Shen , Jipeng Zhu , Yuan Gao , Sha Yan , Jianming Xue , Yugang Wang

A method combining particle-induced X-ray emission spectrometry (PIXE) and elastic backscattering spectrometry (EBS) was used to calibrate the PIXE system at Peking University. The selected thin standard samples were typically 50 μg/cm2 and the thicknesses of two thick standard samples are 3 mm. The calibration of PIXE system was divided into the calibration curve measurement of thin standard samples and the external standard method of thick standard samples. Both thin and thick samples cover the commonly used PIXE X-ray energy range 1.4–18.0 keV. GUPIXWIN introduces an Instrument factor H to describe the calibration process. It is found that the measured H(Z) curve can be approximated as a Z-independent line with an average value of 3.30×104. The deviation of multiple measurements of a single element is between 0.42% and 4.75%. For thick samples, the incident particles are protons and 3He+, a H value of (4.97±0.01)×104 was obtained.

采用粒子诱导X射线发射光谱法(PIXE)和弹性后向散射光谱法(EBS)相结合的方法对北京大学的PIXE系统进行了校准。所选的薄标准样品通常为50μg/cm2,两个厚标准样品的厚度为3mm。PIXE系统的标定分为薄标样的标定曲线测量和厚标样的外标法。薄样品和厚样品都覆盖了常用的PIXE X射线能量范围1.4–18.0 keV。GUPIXWIN引入了仪器因子H来描述校准过程。研究发现,测得的H(Z)曲线可以近似为一条Z无关线,平均值为3.30×10−4。单个元素的多次测量偏差在0.42%至4.75%之间。对于入射粒子为质子和3He+的厚样品,获得了(4.97±0.01)×10−4的H值。
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引用次数: 0
Effects of Helium on the creep resistance of Er2O3 films 氦对Er2O3薄膜抗蠕变性能的影响
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2023.100050
Zhaoming Yang, Yuanxia Lao, Wenxiao Niu, Nan Qiu, Yuan Wang

The nanostructured Er2O3 thin films implanted by Helium (He) were prepared by magnetron sputtering under different He partial pressure. The creep properties of the Er2O3 films under different temperatures ranging from ambient temperature to 450 °C were investigated systematically by nanoindentation measurements. The morphology and microstructure of the films were determined by a scanning electron microscope (SEM) and an X-ray diffractometer (XRD), respectively. The effects of He on the creep properties of the Er2O3 film were discussed by using a slope (dε˙/dσ) of the creep rate stress curve at the steady-state creep stage. The results show that the crystallinity of the films became weak with the He partial pressure. Furthermore, the implanting He has a strong impact on the creep resistance of the Er2O3 thin films.

在不同的He分压下,采用磁控溅射法制备了氦(He)注入Er2O3纳米薄膜。通过纳米压痕测量系统地研究了Er2O3薄膜在室温至450℃不同温度下的蠕变性能。用扫描电子显微镜(SEM)和x射线衍射仪(XRD)分别对膜的形貌和微观结构进行了表征。利用稳态蠕变阶段蠕变速率应力曲线斜率(dε˙/dσ)分析了He对Er2O3薄膜蠕变性能的影响。结果表明,在He分压的作用下,薄膜的结晶度变弱。此外,He的掺入对Er2O3薄膜的抗蠕变性能有较大的影响。
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引用次数: 0
Study on the application of scintillation screen of Gd2O2S:Tb, F / gel glass in the X-ray imaging Gd2O2S:Tb, F /凝胶玻璃闪烁屏在x射线成像中的应用研究
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2023.100047
Long Chen , Sheng Wang , Chenghua Sun , Wei Yin , Hang Li , Shuyun Zhou

The transparency of scintillator screen has always been an important factor restricting the imaging performance. Here we present an innovative strategy, by combining the gel glass with GOS:Tb, F, we fabricated GOS:Tb, F/gel glass scintillation screen for effectively improvement of transmittance. The transmittance of the scintillator screen is ≥ 55% in the visible region. Thereafter, the relationship between the luminescence properties of the scintillator screen and the X-ray voltage and current is discussed in detail. In addition, the resolution of the scintillator screen under X-ray is 10 lp/mm, which may provide a promising application strategy in X-ray imaging.

闪烁屏的透明度一直是制约其成像性能的重要因素。本文提出了一种创新的策略,将凝胶玻璃与GOS:Tb, F结合,制备GOS:Tb, F/凝胶玻璃闪烁屏,有效提高透光率。闪烁屏在可见光区的透过率≥55%。然后,详细讨论了闪烁屏的发光特性与x射线电压和电流的关系。此外,该闪烁体屏在x射线下的分辨率为10 lp/mm,在x射线成像中有很好的应用前景。
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引用次数: 1
Thermodynamics on the complexation of uranium (VI) with N-methylethylenediamine-N,N′,N'-triacetic acid in aqueous Solution: Potentiometry and microcalorimetry 铀(VI)在水溶液中与N-甲基乙二胺-N,N ',N'-三乙酸络合的热力学:电位法和微量热法
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2023.100049
Zhuoxi Li , Yuyu Liang , Baihua Chen , Wanjun Mu , Jun Tu , Yuchuan Yang , Yanqiu Yang , Hongyuan Wei , Xingliang Li

Stability constants and enthalpies of N-methylethylenediamine-N,N′,N'-triacetic acid (MEDTA, denoted as H3L) complexes with uranyl were measured using potentiometry and microcalorimetry, I = 1.0 mol L−1 NaClO4 solution at 25 °C. Thermodynamic analyses revealed three U(VI)/MEDTA complexes: UO2(HL), UO2L, and UO2(OH)L2−. The results showed that the complex formation of UO2L (UO22+ ​+ ​L3− = UO2L) is endothermic and driven solely by entropy. MEDTA in the UO2L complex is a tetradentate and coordinates with U(VI) along the ethylenediamine backbone. Stability constant of mononuclear uranyl complex with MEDTA (UO2L) is lower than UO22+/EDDA complex but higher than UO22+/HEDTA complex, indicating that dangling acetate arm of MEDTA or hydroxyethyl group of HEDTA would lower the stability.

采用电位法和微量热法测定了N-甲基乙二胺-N,N ',N'-三乙酸(MEDTA,记为H3L)与铀酰配合物的稳定常数和焓。溶液I = 1.0 mol L−1 NaClO4,温度25℃。热力学分析发现了三种U(VI)/MEDTA配合物:UO2(HL)、UO2L−和UO2(OH)L2−。结果表明,UO2L−(UO22+ + L3−= UO2L−)的络合物是吸热生成的,完全由熵驱动。UO2L−配合物中的MEDTA是一个四齿化合物,沿乙二胺主链与U(VI)配位。单核铀酰与MEDTA配合物(UO2L−)的稳定性常数低于UO22+/EDDA配合物,但高于UO22+/HEDTA配合物,说明MEDTA的乙酸臂悬垂或HEDTA的羟乙基会降低其稳定性。
{"title":"Thermodynamics on the complexation of uranium (VI) with N-methylethylenediamine-N,N′,N'-triacetic acid in aqueous Solution: Potentiometry and microcalorimetry","authors":"Zhuoxi Li ,&nbsp;Yuyu Liang ,&nbsp;Baihua Chen ,&nbsp;Wanjun Mu ,&nbsp;Jun Tu ,&nbsp;Yuchuan Yang ,&nbsp;Yanqiu Yang ,&nbsp;Hongyuan Wei ,&nbsp;Xingliang Li","doi":"10.1016/j.nucana.2023.100049","DOIUrl":"10.1016/j.nucana.2023.100049","url":null,"abstract":"<div><p>Stability constants and enthalpies of N-methylethylenediamine-N,N′,N'-triacetic acid (MEDTA, denoted as H<sub>3</sub>L) complexes with uranyl were measured using potentiometry and microcalorimetry, <em>I</em> = 1.0 mol L<sup>−1</sup> NaClO<sub>4</sub> solution at 25 °C. Thermodynamic analyses revealed three U(VI)/MEDTA complexes: UO<sub>2</sub>(HL), UO<sub>2</sub>L<sup>−</sup>, and UO<sub>2</sub>(OH)L<sup>2−</sup>. The results showed that the complex formation of UO<sub>2</sub>L<sup>−</sup> (UO<sub>2</sub><sup>2+</sup> ​+ ​L<sup>3−</sup> = UO<sub>2</sub>L<sup>−</sup>) is endothermic and driven solely by entropy. MEDTA in the UO<sub>2</sub>L<sup>−</sup> complex is a tetradentate and coordinates with U(VI) along the ethylenediamine backbone. Stability constant of mononuclear uranyl complex with MEDTA (UO<sub>2</sub>L<sup>−</sup>) is lower than UO<sub>2</sub><sup>2+</sup>/EDDA complex but higher than UO<sub>2</sub><sup>2+</sup>/HEDTA complex, indicating that dangling acetate arm of MEDTA or hydroxyethyl group of HEDTA would lower the stability.</p></div>","PeriodicalId":100965,"journal":{"name":"Nuclear Analysis","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2773183923000034/pdfft?md5=e617c4c5e9acc2eb4c6ba17547471d01&pid=1-s2.0-S2773183923000034-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86881641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Review: Research progress on nanosecond laser irradiation damage of optical films 综述:纳秒激光辐照损伤光学薄膜的研究进展
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2022.100045
Yuling Wu , Xia Xiang , Jingxia Yu , Xiaodong Yuan , Huahai Shen , Wanguo Zheng , Xiaotao Zu

Nanosecond laser irradiation damage of optical films is one of the main factors to limit the output power when the high power solid laser system is used to drive inertial confinement nuclear fusion. In this review, taking SiO2 and HfO2 antireflection films as examples, the physical mechanisms of nanosecond laser irradiation damage of optical films were summarized from two aspects, i.e., numerical simulation studies and experimental investigations, including thermal melting damage, stress damage and plasma damage during irradiation. Based on the current research and difficulties in the field of irradiation damage of optical films, a brief outlook is given here, which may be helpful to improve the output power and operation stability of laser fusion devices in the future.

采用高功率固体激光系统驱动惯性约束核聚变时,纳秒激光对光学薄膜的辐照损伤是限制输出功率的主要因素之一。本文以SiO2和HfO2增透膜为例,从数值模拟研究和实验研究两方面综述了纳秒激光辐照损伤光学膜的物理机制,包括辐照过程中的热熔损伤、应力损伤和等离子体损伤。针对光学薄膜辐照损伤领域的研究现状和难点,对今后激光聚变装置的输出功率和工作稳定性进行了展望。
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引用次数: 0
Interaction between Gaomiaozi bentonite colloid and uranium 高庙子膨润土胶体与铀的相互作用
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2023.100048
Shan Zhu , Zhaomin Tan , Xin Wei , Qiang Tian , Zhichao Zhu , Fang Yang , Mark Julian Henderson , Minhao Yan

In a deep geological repository system, the presence of clay colloids in the geological disposal medium is considered to be a potential factor promoting nuclide migration. In this study, Gaomiaozi bentonite colloid (GMZC) was extracted using the gravity sedimentation method, and its interaction with U(VI) at neutral pH was studied. Small angle X-ray scattering (SAXS), X-ray photoelectron spectroscopy (XPS), dynamic light scattering, and other characterizations methods were used to analyze and observe the microstructure and agglomeration morphology of the bentonite colloidal particles before and after the reaction with U(VI) at the macro-meso-microscopic level. The XPS results indicate that the U(VI) reacted with the Si–O and Al–O on the GMZC particle surfaces at room temperature, and the hydrolyzed product of the U(VI) covered the colloidal surfaces in the neutral water environment, resulting in a decrease in the absolute zeta potential (from ∼31 mV to ∼19 mV). The hydrodynamic diameter of the colloidal particles did not change significantly (∼336 nm–∼360 nm), but the small-angle scattering data revealed that the fractal dimension was larger after the reaction (∼2.8–∼3.1), indicating particle agglomeration. About 14% of the GMZC particles were precipitated after reacting with the U(VI). When the temperature was increased to 55 °C and 85 °C, the precipitation did not change significantly, but the fractal dimension of the mixed system increased (from ∼3.1 to ∼3.6), and the d001 peak was not observed in the SAXS results. When the temperature was decreased by 25 °C, the hydrodynamic diameter of the zeta potential and SAXS image both returned to the level before the temperature increase, indicating that the unstable change in the colloidal system caused by the temperature increase was reversible.

在深部地质处置体系中,地质处置介质中粘土胶体的存在被认为是促进核素迁移的潜在因素。本研究采用重力沉淀法提取高庙子膨润土胶体(GMZC),并研究其在中性pH下与U(VI)的相互作用。采用小角x射线散射(SAXS)、x射线光电子能谱(XPS)、动态光散射等表征方法,在宏细观水平上分析观察了膨润土胶体颗粒与U(VI)反应前后的微观结构和团聚形态。XPS结果表明,在室温下,U(VI)与Si-O和Al-O在GMZC颗粒表面发生反应,U(VI)的水解产物覆盖在中性水环境的胶体表面,导致绝对zeta电位下降(从~ 31 mV降至~ 19 mV)。胶体颗粒的水动力直径变化不明显(~ 336 nm ~ ~ 360 nm),但小角散射数据显示,反应后的分形维数增大(~ 2.8 ~ ~ 3.1),表明颗粒聚集。约14%的GMZC颗粒与U(VI)反应后析出。当温度升高到55℃和85℃时,降水变化不明显,但混合体系的分形维数增加(从~ 3.1增加到~ 3.6),SAXS结果中未观察到d001峰。当温度降低25℃时,zeta电位的流体动力直径和SAXS图像均恢复到温度升高前的水平,表明温度升高引起的胶体体系的不稳定变化是可逆的。
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引用次数: 0
Complexes of bipyridinecarboxylate and phenanthrolinecarboxylate with trivalent actinides and lanthanides: Binding strength and structure 联吡啶羧酸酯和邻菲罗啉羧酸酯与三价锕系元素和镧系元素的配合物:结合强度和结构
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2022.100046
Jun Liu, Liang Yang, Baihua Chen, Xingliang Li, Yanqiu Yang

The binding strengths of ligand 2,2ʹ-bipyridine-6-carboxylate (BiPCA) and 1,10-phenanthroline-2-carboxylate (PhenCA) with trivalent actinides (An) like Am(III) and Cm(III), and lanthanides (Ln) like Nd(III), Sm(III), and Eu(III) were investigated by solvent extraction, potentiometry, and crystallography. Both ligands exhibit good actinides selectivity over lanthanides and radius selectivity for intragroup Ln(III) or An(III). In comparison, PhenCA is more prominent than BiPCA in these capabilities. Single crystal structures of the Nd(III)/Eu(III) with BiPCA and PhenCA illustrate that BiPCA, as well as PhenCA, is tridentate and chelates with Nd(III)/Eu(III) by two aromatic N-donors and a carboxyl O-donor. PhenCA exhibits shorter coordination bonds to the central atom than BiPCA, in agreement with the fact that in solution PhenCA behaves stronger binding strength than BiPCA to the same lanthanide cation. However, for the lanthanide complexes with the same ligand, no regular trend of the coordination bonds has been observed between Nd(III) and Eu(III).

采用溶剂萃取、电位法和晶体学研究了配体(2,2′-联吡啶-6-羧酸酯(BiPCA)和1,10-菲罗啉-2-羧酸酯(PhenCA)与三价锕系元素(An)如Am(III)和Cm(III),镧系元素(Ln)如Nd(III)、Sm(III)和Eu(III)的结合强度。这两种配体对锕系元素的选择性都优于镧系元素,对基团内的Ln(III)或An(III)具有半径选择性。相比之下,PhenCA在这些功能上比BiPCA更突出。Nd(III)/Eu(III)与BiPCA和PhenCA的单晶结构表明BiPCA和PhenCA是三齿化合物,并通过两个芳香n给体和一个羧基o给体与Nd(III)/Eu(III)螯合。PhenCA与中心原子的配位键比BiPCA短,这与PhenCA在溶液中对相同镧系阳离子的结合强度比BiPCA强的事实相一致。然而,对于具有相同配体的镧系配合物,Nd(III)和Eu(III)之间的配位键没有规律的趋势。
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引用次数: 1
Review: Pair distribution functions from neutron total scattering for the study of local structure in disordered materials 综述:用中子全散射的对分布函数研究无序材料的局部结构
Pub Date : 2022-12-01 DOI: 10.1016/j.nucana.2022.100037
Martin T. Dove , Gong Li

With the development of pulsed spallation sources of neutrons in recent years has come the possibility to generate intense beams of higher energy than possible at reactor sources. This has enabled neutron total scattering methods to develop significantly for studies across a wide range of application areas. In this article we will review the background theory for analysis of total scattering in terms of the pair distribution function, we will review modern facilities and instrumentation, we will describe a range of analysis methods, and finally we will present a number of examples of recent work that illustrate many of the ideas discussed here.

随着近年来脉冲散裂中子源的发展,产生比反应堆源更高能量的强束成为可能。这使得中子全散射方法在广泛应用领域的研究中得到了显著的发展。在本文中,我们将根据对分布函数回顾分析总散射的背景理论,我们将回顾现代设施和仪器,我们将描述一系列分析方法,最后我们将提出一些最近工作的例子来说明这里讨论的许多思想。
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引用次数: 6
期刊
Nuclear Analysis
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