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Inverse pole figure of CVD coatings of metal cutting tools using an XRD Bragg Brentano geometry 利用x射线衍射Bragg Brentano几何分析金属刀具CVD涂层的反极图
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-06-01 DOI: 10.1017/S0885715622000197
T. Shibata
{"title":"Inverse pole figure of CVD coatings of metal cutting tools using an XRD Bragg Brentano geometry","authors":"T. Shibata","doi":"10.1017/S0885715622000197","DOIUrl":"https://doi.org/10.1017/S0885715622000197","url":null,"abstract":"CVD-coated cemented carbides are widely used for various metal cutting applications. It has been established that the textures of the coating materials especially that of the α-Al2O3 greatly affect the cut performance for some applications. The characterization of the coating texture is thus very important. In this paper, inverse pole figures of α-Al2O3 based on XRD with Bragg Brentano geometry were calculated for several metal cutting inserts available in the market. This method is simple, less time-consuming and can be applied to previously collected data and is compared with that of the EBSD. Despite several differences, IPF maps based on XRD powder diffraction represent the texture of metal cutting inserts.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45193314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Best references for the QPA of Portland cement 最好的参考波特兰水泥QPA
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-06-01 DOI: 10.1017/S0885715622000215
T. Fawcett, J. Blanton, S. Kabekkodu, T. Blanton, J. Lyza, D. Broton
{"title":"Best references for the QPA of Portland cement","authors":"T. Fawcett, J. Blanton, S. Kabekkodu, T. Blanton, J. Lyza, D. Broton","doi":"10.1017/S0885715622000215","DOIUrl":"https://doi.org/10.1017/S0885715622000215","url":null,"abstract":"Cement references were reviewed and whole pattern methods were developed for the quantitative phase analysis (QPA) of Type I Portland Cements. A set of control references were established for phase identification and quantitative analysis using laboratory diffractometers. Both RIR and Rietveld whole pattern fitting methods were used in the analyses. A block refined, parameter restricted, Rietveld method produced the best QPA results by comparison with known mixtures. Similar to prior literature findings, care has to be taken because of the severe peak overlap of the major calcium silicate and calcium aluminate phases in Portland cement and the complexity of the chemistry and structures involved. Two of the four major phases identified are doped supercells and the major C3S phase is also disordered.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"57031561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 2
Crystal structure of baricitinib, C16H17N7O2S 巴里西替尼C16H17N7O2S的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-05-18 DOI: 10.1017/S088571562200015X
Yewon Lee, Yulong Wang, P. Khalifah, P. Stephens, J. Kaduk, S. Gates-Rector, A. Gindhart, T. Blanton
{"title":"Crystal structure of baricitinib, C16H17N7O2S","authors":"Yewon Lee, Yulong Wang, P. Khalifah, P. Stephens, J. Kaduk, S. Gates-Rector, A. Gindhart, T. Blanton","doi":"10.1017/S088571562200015X","DOIUrl":"https://doi.org/10.1017/S088571562200015X","url":null,"abstract":"The crystal structure of baricitinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Baricitinib crystallizes in space group I2/a (#15) with a = 11.81128(11), b = 7.06724(6), c = 42.5293(3) Å, β = 91.9280(4)°, V = 3548.05(5) Å3, and Z = 8. The crystal structure is characterized by hydrogen-bonded double layers parallel to the ab-planes. The dimers form a graph set R2,2(8). The sulfone ends of the molecules reside in the interlayer regions. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49232449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Cation reducibility of LaNi0.5Ti0.5O3, LaNi0.5Ti0.45Co0.05O3, and LaNi0.45Co0.05Ti0.5O3 perovskites from X-ray powder diffraction data using the Rietveld method 使用Rietveld方法从X射线粉末衍射数据中获得LaNi0.5Ti0.5O3、LaNi0.5Ti 0.45Co0.05O3和LaNi0.45Co0.05 Ti0.5O3钙钛矿的阳离子还原性
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-05-11 DOI: 10.1017/S0885715622000112
Mayra Guamán-Ayala, P. Tuza, M. M. Souza
{"title":"Cation reducibility of LaNi0.5Ti0.5O3, LaNi0.5Ti0.45Co0.05O3, and LaNi0.45Co0.05Ti0.5O3 perovskites from X-ray powder diffraction data using the Rietveld method","authors":"Mayra Guamán-Ayala, P. Tuza, M. M. Souza","doi":"10.1017/S0885715622000112","DOIUrl":"https://doi.org/10.1017/S0885715622000112","url":null,"abstract":"In the present work, LaNi0.5Ti0.5O3, LaNi0.5Ti0.45Co0.05O3, and LaNi0.45Co0.05Ti0.5O3 perovskites were synthesized using the modified Pechini method. After reduction, the studied perovskites changed crystal structure from the perovskite crystal structure to a cubic symmetry, with space group $Pmbar{3}m$. The reduction partially decomposed the samples to Ni0 (Co free perovskite), Ni0–Co0, La2O3, La2TiO5, and non-stoichiometric La2NiO4, depending on H2 content of the reductive gases. The degree of reduction of nickel from LaNi0.5Ti0.5O3 reduced with 1.8% H2/Ar and 10% H2/Ar was equal to 36.5% and 95.3%, respectively, while that from LaNi0.5Ti0.45Co0.05O3 or LaNi0.45Co0.05Ti0.5O3, including cobalt, reduced with 10% H2/Ar, was equal to 71.9% and 93.9%, respectively. LaNi0.5Ti0.45Co0.05O3 showed Ni3+ and Co3+ amounts higher than the other perovskites. By increasing H2 content in the reductive mixture from 1.8% to 10%, sintering of metallic nickel was not observed. Moreover, Ni0 displayed weaker metal–support interaction than that observed for Co0, where the support was composed of La containing oxides. LaNi0.5Ti0.5O3 perovskite was used as a catalyst for steam reforming of methane. Syngas production was attributed to the number of Ni sites determined using Rietveld Refinement of X-ray diffraction pattern of this catalyst after the reaction.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41764789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Crystallite size distribution by two-dimensional XRD 二维XRD分析
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-04-07 DOI: 10.1017/S0885715622000045
B. He
{"title":"Crystallite size distribution by two-dimensional XRD","authors":"B. He","doi":"10.1017/S0885715622000045","DOIUrl":"https://doi.org/10.1017/S0885715622000045","url":null,"abstract":"The crystallite size distribution is an important parameter affecting the processing and properties of materials or products containing crystallites. The X-ray diffraction pattern collected with a two-dimensional detector may contain one or several spotty diffraction rings when an appropriate X-ray beam size is used. The spottiness of the diffraction ring is related to the size, size distribution, and orientation distribution of the crystallites. The intensity of a diffraction spot may represent its volume or size of a crystallite when a perfect Bragg condition is met. This paper introduces the algorithms and procedure to evaluate crystallite size distribution from a 2D diffraction pattern by rocking scan.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45698305","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Crystal structure of a second polymorph of germacrone, C15H22O 第二种多晶型锗酮C15H22O的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-04-07 DOI: 10.1017/S0885715622000057
J. Kaduk, S. Gates-Rector, T. Blanton
{"title":"Crystal structure of a second polymorph of germacrone, C15H22O","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000057","DOIUrl":"https://doi.org/10.1017/S0885715622000057","url":null,"abstract":"The crystal structure of a new polymorph of germacrone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. This polymorph (Form II) crystallizes in space group C2/c (#15) with a = 26.0073(4), b = 9.84383(10), c = 10.53713(13) Å, β = 95.7547(11)°, V = 2684.04(3) Å3, and Z = 8. The crystal structure is dominated by van der Waals interactions, but four C–H⋯O hydrogen bonds are present. The structure exhibits many similarities to the previously reported Form I polymorph FIQLOG, but is clearly different. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43479533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Temperature-dependent structure of an intermetallic ErPd2Si2 single crystal: a combined synchrotron and in-house X-ray diffraction study 金属间化合物ErPd2Si2单晶的温度依赖结构:同步加速器和内部x射线衍射的联合研究
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-03-30 DOI: 10.1017/S0885715622000100
Kaitong Sun, Yinghao Zhu, Si Wu, J. Xia, Pengfei Zhou, Qian Zhao, C. Cao, Hai-Feng Li
{"title":"Temperature-dependent structure of an intermetallic ErPd2Si2 single crystal: a combined synchrotron and in-house X-ray diffraction study","authors":"Kaitong Sun, Yinghao Zhu, Si Wu, J. Xia, Pengfei Zhou, Qian Zhao, C. Cao, Hai-Feng Li","doi":"10.1017/S0885715622000100","DOIUrl":"https://doi.org/10.1017/S0885715622000100","url":null,"abstract":"We have grown intermetallic ErPd2Si2 single crystals employing laser diodes with the floating-zone method. The temperature dependence of the unit-cell parameters was determined using synchrotron and in-house X-ray powder diffraction measurements from 20 to 500 K. The diffraction patterns fit well with the tetragonal I4/mmm space group (No. 139) with two chemical formulae within the unit cell. The synchrotron powder diffraction study shows that the refined unit-cell parameters are a = 4.10320(2) Å, c = 9.88393(5) Å at 298 K and a = 4.11737(2) Å, c = 9.88143(5) Å at 500 K, resulting in the unit-cell volume V = 166.408(1) Å3 (298 K) and 167.517(2) Å3 (500 K). In the whole studied temperature range, no structural phase transition was observed. Upon cooling, the unit-cell parameters a and c are shortened and elongated, respectively.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44755752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
PDJ volume 37 issue 1 Cover and Back matter PDJ第37卷第1期封面和封底
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-03-01 DOI: 10.1017/s0885715622000094
{"title":"PDJ volume 37 issue 1 Cover and Back matter","authors":"","doi":"10.1017/s0885715622000094","DOIUrl":"https://doi.org/10.1017/s0885715622000094","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44066323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Convolution and deconvolutional treatment on sample transparency aberration in Bragg–Brentano geometry Bragg-Brentano几何中样品透明度像差的卷积和反卷积处理
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-03-01 DOI: 10.1017/S0885715622000021
T. Ida
{"title":"Convolution and deconvolutional treatment on sample transparency aberration in Bragg–Brentano geometry","authors":"T. Ida","doi":"10.1017/S0885715622000021","DOIUrl":"https://doi.org/10.1017/S0885715622000021","url":null,"abstract":"Exact and approximate mathematical models for the effects of sample transparency on the powder diffraction intensity data are examined. Application of the formula based on the first-order approximation about the deviation angle is justified for realistic measurement and computing systems. The effects of sample transparency are expressed by double convolution formulas applying two different scale transforms, including three parameters, goniometer radius R, penetration depth μ−1, and thickness of the sample t. The deconvolutional treatment automatically recovers the lost intensity and corrects the peak shift and asymmetric deformation of peak profile caused by the sample transparency.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47839080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1
To.Sc.Al'And: total scattering for nanotechnology in Al'Andalus To。Sc。Al。And：Al'Andalus纳米技术的全散射
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-03-01 DOI: 10.1017/S088571562100066X
N. Masciocchi, J. Navarro, A. Guagliardi
{"title":"To.Sc.Al'And: total scattering for nanotechnology in Al'Andalus","authors":"N. Masciocchi, J. Navarro, A. Guagliardi","doi":"10.1017/S088571562100066X","DOIUrl":"https://doi.org/10.1017/S088571562100066X","url":null,"abstract":"To.Sc.Al’And: total scattering for nanotechnology in Al’Andalus Norberto Masciocchi , Jorge A. R. Navarro, and Antonietta Guagliardi Dipartimento di Scienza e Alta Tecnologia and To.Sca.Lab, Università dell’Insubria, via Valleggio 11, 22100 Como, Italy Departamento de Química Inorgánica, Universidad de Granada, av. Fuentenueva s/n, 18071 Granada, Spain Istituto di Cristallografia and To.Sca.Lab, Consiglio Nazionale delle Ricerche, via Valleggio 11, 22100 Como, Italy Author to whom correspondence should be addressed. Electronic mail: norberto.masciocchi@uninsubria.it","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46723451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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