Powder Diffraction最新文献

X-ray powder diffraction data for mosapride dihydrogen citrate dihydrate 柠檬酸莫沙必利二水合物的 X 射线粉末衍射数据

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s088571562400040x

Analio J. Dugarte-Dugarte, Robert A. Toro, José Antonio Henao, Graciela Díaz de Delgado, José Miguel Delgado

引用次数: 0

Optimizing surface properties in pure titanium for dental implants: a crystallographic analysis of sandblasting and acid-etching techniques 优化牙科植入物用纯钛的表面特性：喷砂和酸蚀技术的结晶学分析

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000320

Krisna Adhitya, Tika Mustika, Maykel Manawan, Ika Maria Ulfah, Razie Hanafi, Iwan Setyadi, Suryadi, Arif Hidayat, Mirza Wibisono, Joni Sah, Giri Wahyu Alam, Muslim Efendi Harahap, Hadi Prianto Sulaikan, Nandang Suhendra, I Nyoman Jujur

{"title":"Optimizing surface properties in pure titanium for dental implants: a crystallographic analysis of sandblasting and acid-etching techniques","authors":"Krisna Adhitya, Tika Mustika, Maykel Manawan, Ika Maria Ulfah, Razie Hanafi, Iwan Setyadi, Suryadi, Arif Hidayat, Mirza Wibisono, Joni Sah, Giri Wahyu Alam, Muslim Efendi Harahap, Hadi Prianto Sulaikan, Nandang Suhendra, I Nyoman Jujur","doi":"10.1017/s0885715624000320","DOIUrl":"https://doi.org/10.1017/s0885715624000320","url":null,"abstract":"Surface roughness is a critical factor affecting the performance of dental implants. One approach to influence this is through sandblasted, large grit, acid-etched (SLA) modification on pure titanium implant surfaces. In this study, SLA was performed on grade IV pure titanium. Sandblasting was conducted at distances of 2, 4, and 6 cm. Subsequently, the samples were etched with a mixed acid solution of HCl, H2SO4, and H2O for 0, 30, and 60 min. Surface roughness and X-ray diffraction (XRD) characterizations were conducted on the samples. The results revealed that surface roughness increased but was not too significant as the sandblasting distance decreased. Longer etching durations for sandblasted with acid-etched samples led to reduced surface roughness (Sa and Sz). It was found that a 60 min-etched sample resulted in optimal Sa, Sz, and Ssk values, i.e., 1.19 μm, 13.76 μm, and −0.60, respectively. The XRD texture was significantly influenced by sandblasting, with compressive residual stress increasing as the sandblasting distance decreased. Normal stress causes hill formations at shorter sandblasting distances. For etched samples, the residual stress decreased with longer etching durations. Normal stress-decreasing trend aligns with the initial reduction in hill and valley within the samples and subsequent hill enhancement at extended etching duration.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249612","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

Structural elucidation of the dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2) 二氯二氧代-[(4,7-二甲基)-1,10-菲罗啉]钼（VI）（C14H12Cl2MoN2O2）的结构阐释

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000393

John D. Bonilla, Hernando Camargo, Nelson J. Castellanos

{"title":"Structural elucidation of the dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) (C14H12Cl2MoN2O2)","authors":"John D. Bonilla, Hernando Camargo, Nelson J. Castellanos","doi":"10.1017/s0885715624000393","DOIUrl":"https://doi.org/10.1017/s0885715624000393","url":null,"abstract":"In this work, the synthesis, characterization, and X-ray powder diffraction data for dichloridodioxido-[(4,7-dimethyl)-1,10-phenanthroline]molybdenum(VI) are reported. The crystal structure of this compound was solved from powder diffraction data using the simulated annealing method with a subsequent refinement using the Rietveld method. The dioxo-molybdenum (VI) complex C14H12Cl2MoN2O2 crystallizes in a monoclinic system with space group C2/c (N° 15) with refined unit-cell parameters a = 12.9495 (5) Å, b = 9.7752 (4) Å,c = 12.0069 (6) Å, β = 101.702 (3) °, unit-cell volume V = 1488.27 (11) Å3, and values of Z′ = 0.5 and Z = 4. The molecules are organized into chains diagonally along the a and c axis. Parallel polyhedra are observed along these axes formed by the interactions of Mo, Cl, O, and N atoms present in the coordination sphere. The crystalline packing of this dioxo-molybdenum (VI) complex is dominated by five intermolecular hydrogen bonds, two intramolecular hydrogen bonds, and the four interactions between the centroids (CgI⋯CgJ) of the aromatic rings. An analysis of the Hirshfeld surface revealed that the greatest contributions of the attractive forces are given by H⋯Cl/Cl⋯H, H⋯C/C⋯H, H⋯O/O⋯H, and H⋯H interactions.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249614","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 perfluorononanoic acid, C9HF17O2 全氟壬酸 C9HF17O2 的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-18 DOI: 10.1017/s0885715624000356

Joel W. Reid, Trimaan Malik, Michael G. Pravica, Adam F. G. Leontowich, Aly Rahemtulla

引用次数: 0

Energy-dispersive diffraction tomography of shark vertebral centra 鲨鱼脊椎中心的能量色散衍射断层扫描

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-16 DOI: 10.1017/s0885715624000307

Jun-Sang Park, Ryan M. Horn, Haiyan Chen, Kelsey C. James, Michelle S. Passerotti, Lisa J. Natanson, Stuart R. Stock

{"title":"Energy-dispersive diffraction tomography of shark vertebral centra","authors":"Jun-Sang Park, Ryan M. Horn, Haiyan Chen, Kelsey C. James, Michelle S. Passerotti, Lisa J. Natanson, Stuart R. Stock","doi":"10.1017/s0885715624000307","DOIUrl":"https://doi.org/10.1017/s0885715624000307","url":null,"abstract":"Shark vertebrae and their centra (vertebral bodies) are high-performance structures able to survive millions of cycles of high amplitude strain despite lacking a repair mechanism for accumulating damage. Shark centra consist of mineralized cartilage, a biocomposite of bioapatite (bAp), and collagen, and the nanocrystalline bAp's contribution to functionality remains largely uninvestigated. Using the multiple detector energy-dispersive diffraction (EDD) system at 6-BM-B, the Advanced Photon Source, and 3D tomographic sampling, the 3D functionality of entire centra were probed. Immersion in ethanol vs phosphate-buffered saline produces only small changes in bAp d-spacing within a great hammerhead centrum. EDD mapping under in situ loading was performed an entire blue shark centrum, and 3D maps of bAp strain showed the two structural zones of the centrum, the corpus calcareum and intermedialia, contained opposite-signed strains approaching 0.5%, and application of ~8% nominal strain did not alter these strain magnitudes and their spatial distribution.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142249618","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

Characterization of MoS2 films via simultaneous grazing incidence X-ray diffraction and grazing incidence X-ray fluorescence (GIXRD/GIXRF) 通过同时掠入射 X 射线衍射和掠入射 X 射线荧光 (GIXRD/GIXRF) 对 MoS2 薄膜进行表征

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-09-13 DOI: 10.1017/s0885715624000319

Mark A. Rodriguez, Tomas F. Babuska, John Curry, James J. M. Griego, Mike T. Dugger, Steven R. Larson, Alex Mings

{"title":"Characterization of MoS2 films via simultaneous grazing incidence X-ray diffraction and grazing incidence X-ray fluorescence (GIXRD/GIXRF)","authors":"Mark A. Rodriguez, Tomas F. Babuska, John Curry, James J. M. Griego, Mike T. Dugger, Steven R. Larson, Alex Mings","doi":"10.1017/s0885715624000319","DOIUrl":"https://doi.org/10.1017/s0885715624000319","url":null,"abstract":"Physical vapor deposited (PVD) molybdenum disulfide (nominal composition MoS2) is employed as a thin film solid lubricant for extreme environments where liquid lubricants are not viable. The tribological properties of MoS2 are highly dependent on morphological attributes such as film thickness, orientation, crystallinity, film density, and stoichiometry. These structural characteristics are controlled by tuning the PVD process parameters, yet undesirable alterations in the structure often occur due to process variations between deposition runs. Nondestructive film diagnostics can enable improved yield and serve as a means of tuning a deposition process, thus enabling quality control and materials exploration. Grazing incidence X-ray diffraction (GIXRD) for MoS2 film characterization provides valuable information about film density and grain orientation (texture). However, the determination of film stoichiometry can only be indirectly inferred via GIXRD. The combination of density and microstructure via GIXRD with chemical composition via grazing incidence X-ray fluorescence (GIXRF) enables the isolation and decoupling of film density, composition, and microstructure and their ultimate impact on film layer thickness, thereby improving coating thickness predictions via X-ray fluorescence. We have augmented an existing GIXRD instrument with an additional X-ray detector for the simultaneous measurement of energy-dispersive X-ray fluorescence spectra during the GIXRD analysis. This combined GIXRD/GIXRF analysis has proven synergetic for correlating chemical composition to the structural aspects of MoS2 films provided by GIXRD. We present the usefulness of the combined diagnostic technique via exemplar MoS2 film samples and provide a discussion regarding data extraction techniques of grazing angle series measurements.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142217360","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

Bimodal microstructural characterization of Si powder using X-ray diffraction: the role of peak shape 利用 X 射线衍射表征硅粉的双峰微结构：峰形的作用

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-06-04 DOI: 10.1017/s0885715624000216

Ashok Bhakar, Himanshu Srivastava, Pragya Tiwari, S. K. Rai

{"title":"Bimodal microstructural characterization of Si powder using X-ray diffraction: the role of peak shape","authors":"Ashok Bhakar, Himanshu Srivastava, Pragya Tiwari, S. K. Rai","doi":"10.1017/s0885715624000216","DOIUrl":"https://doi.org/10.1017/s0885715624000216","url":null,"abstract":"X-ray diffraction (XRD) characterization of Si powder was carried out using synchrotron and laboratory sources. Microstructural (size-strain) analyses of XRD patterns were carried out using the Rietveld refinement method. Experimentally observed super-Lorentzian shapes of the XRD peaks of Si powder were examined using multimodal profile fitting and bimodal model was found to be adequate. The two components obtained using a bimodal approach are referred as narrow and broad profiles based on their estimated relative peak widths. Peak shapes of crystallite size-dependent parts of narrow and broad profiles were found to be almost Gaussian and Lorentzian in nature, respectively. The simultaneous presence of such peak shapes corresponding to a bimodal microstructure is uncommon in literature. Therefore, in order to explore the role of different natures of XRD peak shapes (size dependent) of the bimodal profiles of Si, detailed microstructural analysis was carried out using the complementary method of whole powder pattern modeling (WPPM) and found to be related to the variance of crystallites' size distribution. Additionally, the effect of instrument resolution (laboratory and synchrotron sources) on the microstructural parameters was also studied. Scanning and transmission electron microscopy were used to characterize the morphology of Si powder and correlate with the microstructural findings of XRD methods.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257818","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 chemistry and ionic conductivity of garnet-type solid-state electrolyte, Li5-xLa3(NbTa)O12-y 石榴石型固态电解质 Li5-xLa3(NbTa)O12-y 的晶体化学和离子电导率

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-06-03 DOI: 10.1017/s0885715624000290

Amrit P. Kafle, Winnie Wong-Ng, Vladimir Oleshko, Gery R. Stafford, James A. Kaduk, Andreza Eufrasio, Ian L. Pegg, Biprodas Dutta

{"title":"Crystal chemistry and ionic conductivity of garnet-type solid-state electrolyte, Li5-xLa3(NbTa)O12-y","authors":"Amrit P. Kafle, Winnie Wong-Ng, Vladimir Oleshko, Gery R. Stafford, James A. Kaduk, Andreza Eufrasio, Ian L. Pegg, Biprodas Dutta","doi":"10.1017/s0885715624000290","DOIUrl":"https://doi.org/10.1017/s0885715624000290","url":null,"abstract":"Crystal structures, microtopography, morphologies, elemental compositions, and ionic conductivity have been investigated for Li5-xLa3(Nb,Ta)O12-y using X-ray diffraction (XRD), field-emission analytical scanning and transmission electron microscopies (S/TEM), and electrochemical impedance spectroscopy. Using Rietveld refinements with powder XRD patterns, we determined that the number of Li atoms in the formula is less than 5 and that Li5-xLa3(NbTa)O12-y crystallizes in the cubic garnet structure with a space group Ia-3d. Sintering at varying temperatures (750–1000 °C) for 5 h in an ambient atmosphere produced distinct outcomes. Rietveld refinements disclosed that the sample sintered at 1000 °C (Li3.43(2)La3Nb1.07(2)Ta0.93(2)O12-y, a = 12.8361(7) Å, V = 2114.96(3) Å3) exhibited the highest ionic conductivity, while the 850 °C sample had the lowest conductivity, characterized by lower Li concentration and impurity phases (Li(Nb,Ta)3O88, Li2CO3). Analyses, including XRD and electron microscopy, confirmed the 1000 °C sample as a relatively phase pure with enhanced Li content (Li/La = 1.2), larger grains (15 μm), and uniform crystallinity. The 1000 °C sample introduced additional partially filled Li3 (96h) sites, promoting Li migration, and enhancing ionic conductivity. The resulting XRD pattern at 1000 °C has been submitted to the Powder Diffraction File as a reference.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.5,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257810","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 ribociclib hydrogen succinate, (C23H31N8O)(HC4H4O4) 琥珀酸利福昔布氢(C23H31N8O)(HC4H4O4)的晶体结构

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-05-27 DOI: 10.1017/s0885715624000277

James A. Kaduk, Anja Dosen, Thomas N. Blanton

{"title":"Crystal structure of ribociclib hydrogen succinate, (C23H31N8O)(HC4H4O4)","authors":"James A. Kaduk, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000277","DOIUrl":"https://doi.org/10.1017/s0885715624000277","url":null,"abstract":"The crystal structure of ribociclib hydrogen succinate (commonly referred to as ribociclib succinate) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ribociclib hydrogen succinate crystallizes in space group P-1 (#2) with a = 6.52215(4), b = 12.67120(16), c = 18.16978(33) Å, α = 74.0855(8), β = 82.0814(4), γ = 88.6943(1)°, V = 1430.112(6) Å3, and Z = 2 at 295 K. The crystal structure consists of alternating layers of cations and anions parallel to the ab-plane. The protonated N in each ribociclib cation acts as a donor in two strong N–H⋯O hydrogen bonds to two different succinate anions. Strong O–H⋯O hydrogen bonds link the hydrogen succinate anions into chains parallel to the a-axis. N–H⋯N hydrogen bonds link the cations into dimers, with a graph set R2,2(8). The result is a three-dimensional hydrogen bond network. 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":"2024-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141171977","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

Powder X-ray diffraction of acalabrutinib dihydrate Form III, C26H23N7O2(H2O)2 阿卡布替尼二水物 Form III（C26H23N7O2(H2O)2）的粉末 X 射线衍射

IF 0.5 4区材料科学

Powder Diffraction Pub Date : 2024-05-27 DOI: 10.1017/s0885715624000265

James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton

引用次数: 0