Journal of Applied Crystallography最新文献_第5页

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-30

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Measuring the Burgers vector of dislocations with dark-field X-ray microscopy

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-30 DOI: 10.1107/S1600576724011968

Dayeeta Pal, Yifan Wang, Ramya Gurunathan, Leora Dresselhaus-Marais

{"title":"Measuring the Burgers vector of dislocations with dark-field X-ray microscopy","authors":"Dayeeta Pal, Yifan Wang, Ramya Gurunathan, Leora Dresselhaus-Marais","doi":"10.1107/S1600576724011968","DOIUrl":"https://doi.org/10.1107/S1600576724011968","url":null,"abstract":"The subsurface dynamics of dislocations are essential to many properties of bulk crystalline materials. However, it is challenging to characterize a bulk crystal by conventional transmission electron microscopy (TEM) due to the limited penetration depth of electrons. A novel X-ray imaging technique – dark-field X-ray microscopy (DFXM) – was developed to image hierarchical dislocation structures in bulk crystals. While today's DFXM can effectively map the line structures of dislocations, it is still challenging to quantify the Burgers vectors, the key characterization governing the dislocation behaviors. We extend the `invisibility criterion' formalism from the TEM theory to the geometrical-optics model of DFXM and demonstrate the consistency between DFXM and dark-field TEM using multi-diffraction-peak imaging for a single edge dislocation. Due to the practical difficulty of multi-peak DFXM experiments, we further study how the Burgers vector effect is encoded for a single-peak DFXM experiment. Using the geometrical-optics DFXM simulation, we explore the asymmetry of rocking tilt scans at different rolling tilts and develop a new method to characterize the Burgers vector. The conclusions of this study advance our understanding of the use of DFXM in characterizing individual dislocations, enabling the connection from bulk DFXM imaging to dislocation mechanics.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"207-220"},"PeriodicalIF":5.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143253832","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 : 2025-01-30

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-30

引用次数: 0

Theoretical investigation of adsorptive nitrate ion removal by pure graphene, Mo-decorated graphene and reduced graphene oxide based adsorbents: a DFT study

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-30 DOI: 10.1107/S1600576725000032

Nazanin Mohseninia, Nafiseh Memarian, Hamid Rezagholipour Dizaji

{"title":"Theoretical investigation of adsorptive nitrate ion removal by pure graphene, Mo-decorated graphene and reduced graphene oxide based adsorbents: a DFT study","authors":"Nazanin Mohseninia, Nafiseh Memarian, Hamid Rezagholipour Dizaji","doi":"10.1107/S1600576725000032","DOIUrl":"https://doi.org/10.1107/S1600576725000032","url":null,"abstract":"Density functional theory (DFT) calculations were used to investigate the efficacy of pure graphene (G), Mo-decorated graphene and Mo-decorated reduced graphene oxide (rGO) in removing nitrate anion (NO3−) pollutants. Initially, the adsorption mechanism was analyzed to identify the most probable position of nitrate adsorption through optimized geometries, adsorption energy, bond length and electronic structures. Subsequently, a comprehensive analysis was executed to examine the adsorption properties of the NO3− anion. Analyses of the adsorption energy, charge density difference and density of states indicated that defect sites, functional groups and Mo-atom decorations in graphene could significantly enhance the nitrate adsorption energy. The results indicated that the adsorption mechanisms of the NO3− anion on pure G, Mo-decorated G and Mo-decorated rGO were different. NO3–Mo-decorated rGO demonstrated the highest adsorption energy. Conversely, NO3–pure G exhibited the lowest adsorption energy, while the NO3–Mo-decorated G showed the highest Fermi energy. Bader and projected density of states analyses suggest that the orbitals in the NO3–Mo-decorated G structure occupy the largest share in the valence band compared with the NO3–Mo-decorated rGO structure, which led to high electron accumulation. Consequently, the NO3–Mo-decorated rGO structure allows the complete absorption of nitrate, resulting in the breaking of chemical bonds. These results indicate that the NO3–Mo-decorated rGO structure has the highest nitrate absorption energy among the studied structures.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"194-206"},"PeriodicalIF":5.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143253785","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

New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-30 DOI: 10.1107/S1600576724012536

Marek Kotrlý, Josef Uher, Jan Jakubek, Roman Skála, Jana Boháčová, Ivana Turková, Kamila Starkbaumová

{"title":"New robotic tools for multimodal non-destructive analysis and characterization of 2D and 3D objects","authors":"Marek Kotrlý, Josef Uher, Jan Jakubek, Roman Skála, Jana Boháčová, Ivana Turková, Kamila Starkbaumová","doi":"10.1107/S1600576724012536","DOIUrl":"https://doi.org/10.1107/S1600576724012536","url":null,"abstract":"The forensic field has until now been missing more versatile equipment for non-destructive characterization, analysis and inspection of 2D and 3D objects. Also, the need for increasingly frequent analysis of art forgeries, where non-destructive analysis is required at least in the first step, is calling for a multimodal solution. A prototype device for robotic analysis, imaging and mapping of 3D objects is being developed and tested to be used in these areas. The system is based on the principle of integrating imaging and analytical technologies onto six-axis robotic arms, which allow substantial flexibility in the sample size or shape. The system enables non-destructive examination of a wide spectrum of samples with complicated curvatures. The new generation of X-ray imaging detectors provide a high picture quality with a spatial resolution level in the micrometre range in 2D or 3D imaging. The basic version of the robotic scanner allows transmission X-ray imaging and mapping of the individual photons with high-sensitivity and high-resolution detectors. The broad capabilities of XRD imaging are now being complemented by X-ray fluorescence point analysis and mapping, multispectral macro imaging, and multispectral X-ray diffraction analysis.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"168-179"},"PeriodicalIF":5.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143253830","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 : 2025-01-24

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-24

引用次数: 0

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-24

引用次数: 0

Simulation of bent Laue crystals for a high-energy X-ray monochromator with heat load consideration

IF 5.2 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-01-24 DOI: 10.1107/S1600576724011841

Jiayi Wang, Lidan Gao, Ming Li, Yiming Yang, Yanchun Li, Hu Cheng, Longlong Fan, Youkang Wang, Huilong Guo, Quanjie Jia

{"title":"Simulation of bent Laue crystals for a high-energy X-ray monochromator with heat load consideration","authors":"Jiayi Wang, Lidan Gao, Ming Li, Yiming Yang, Yanchun Li, Hu Cheng, Longlong Fan, Youkang Wang, Huilong Guo, Quanjie Jia","doi":"10.1107/S1600576724011841","DOIUrl":"https://doi.org/10.1107/S1600576724011841","url":null,"abstract":"The performance of a double-crystal Laue-case monochromator has been evaluated for the Engineering Material beamline at the High Energy Photon Source. Expanding on the xrt framework, the crystal simulation incorporates the Penning–Polder and multilamellar models to determine the crystal diffraction profiles and utilizes two approaches, analytical expression and discrete point, for crystal depiction. The simulation accounts for the heat load by treating it as both face distortion and bulk distortion. Three scenarios are discussed: an ideally bent crystal without heat load, a bent crystal with thermally induced face distortion and a bent crystal with thermally induced bulk distortion. The mutual consistency in tracing confirms the validity of the crystal simulation. Two thermal distortion assessment tools are available: one for the rapid evaluation of the impact of significant distortions, and the other for the refined reflection of interior lattice plane distortions, which constitutes a key innovation of the simulation. The tracing outcomes offer valuable guidance for decision making and risk mitigation in the optical design process.","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"154-167"},"PeriodicalIF":5.2,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143253322","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