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Journal articles on the topic 'Powder X-Ray Diffraction Analysis'

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Published: 3 June 2025

Last updated: 13 July 2025

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1

Cox, D. E. "Synchrotron X-Ray Powder Diffraction." MRS Bulletin 12, no. 1 (1987): 16–20. http://dx.doi.org/10.1557/s088376940006869x.

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X-ray powder diffraction is one of the most widely used techniques by scientists engaged in the synthesis, analysis, and characterization of solids. It is estimated that there are now about 25,000 users throughout the world, of which about one third are in the United States. Any single-phase polycrystalline material gives an x-ray pattern which can be regarded as a unique “fingerprint,” and modern automated search-and-match techniques used in conjunction with the Powder Diffraction File (maintained by the International Center for Diffraction Data, Swarthmore, PA) allow routine analysis of samples in minutes. From an x-ray pattern of good quality it is possible to determine unit cell parameters with high accuracy and impurity concentrations of 1-5%, so that powder techniques are extremely valuable in phase equilibrium studies and residual stress measurements, for example. In addition, a detailed analysis of line shapes gives information about physical properties such as the size and shape of the individual crystallites, microscopic strain, and stacking disorder.In the early days of crystallography many simple (and some not-so-simple) structures were solved from x-ray powder diffraction patterns, but the obvious limitations to the number of individual reflection intensities which can be estimated and the increasing sophistication of single-crystal techniques resulted in a decline in the importance of this application in the 1950s and 1960s.

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2

Piovesan, Rebecca, Maria Chiara Dalconi, Lara Maritan, and Claudio Mazzoli. "X-ray powder diffraction clustering and quantitative phase analysis on historic mortars." European Journal of Mineralogy 25, no. 2 (2013): 165–75. http://dx.doi.org/10.1127/0935-1221/2013/0025-2263.

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3

Needham, F., J. Faber, T. G. Fawcett, and D. H. Olson. "X-ray powder diffraction analysis of tegafur." Powder Diffraction 21, no. 3 (2006): 245–47. http://dx.doi.org/10.1154/1.2210952.

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An experimental X-ray powder diffraction pattern was produced and analyzed for alpha-polymorphic tegafur, also called Ftorafur (an antineoplastic agent). The indexed data matched the powder patterns in the ICDD PDF-4/Organics database calculated from the reported single-crystal X-ray diffraction data in the Cambridge Structural Database. Alpha tegafur has a triclinic crystal system, with reduced cell parameters of a=16.720(6) Å, b=9.021(5) Å, c=5.995(3) Å, α=93.66(4)°, β=93.15(8)°, γ=100.14(4)°. There are four formula units contained in one unit cell. The cell volume and space group were determined to be 886.27 Å3 and P-1, respectively.

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4

Palmer, David C. "Digital analysis of X-ray films." Mineralogical Magazine 61, no. 406 (1997): 453–61. http://dx.doi.org/10.1180/minmag.1997.061.406.11.

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AbstractHigh-resolution intensity profiles can be generated from X-ray diffraction films using a desk-top scanner and computer image analysis. The resulting intensity profiles have spatial resolutions equal to, or exceeding that of modern powder diffractometers — at a fraction of the cost. This technique provides an economical way of preserving the information stored in libraries of old (and deteriorating) powder diffraction films. The same technique can also be extended to permit quantitative analysis of single-crystal diffraction films.

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5

Mammadli, P. R., and D. M. Babanly. "POWDER X-RAY DIFFRACTION STUDY OF THE Cu3SbS3-CuI SYSTEM." Chemical Problems 21, no. 1 (2023): 57–63. http://dx.doi.org/10.32737/2221-8688-2023-1-57-63.

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The nature of phase equilibria in the Cu3SbS3-CuI binary system over the entire concentration range were studied by means of the powder X-ray diffraction analysis (PXRD) for the first time at room temperature. It was found that the sample containing 66.7 mol.% CuI composed of a single phase and has a powder diffraction pattern completely different from the constituent phases of the system under study. The crystal lattice type and parameters, that were determined on the basis of the X-ray diffraction pattern of this sample using the TOPAS 4.2 and EVA computer programs are fully consistent with the literature data of the Cu5SbS3I2 four-component compound. The copper (I) iodide rich samples of the system consist of a two-phase mixture of Cu5SbS3I2 and CuI phases. However, the system is unstable in the Cu5SbS3I2-Cu3SbS3 composition range. In this concentration interval, the system is characterized by complex physico-chemical interaction of the initial components.

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6

Needham, F., C. E. Crowder, J. W. Reid, T. G. Fawcett, and J. Faber. "X-ray powder diffraction analysis of imipenem monohydrate." Powder Diffraction 27, no. 1 (2012): 20–24. http://dx.doi.org/10.1017/s0885715612000048.

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An experimental X-ray powder diffraction pattern was produced and analyzed for imipenem monohydrate, an antimicrobial pharmaceutical agent. Although there are no experimental powder patterns in the ICDD PDF-4/Organics Database, there is one powder pattern calculated with single-crystal X-ray diffraction data from the Cambridge Structural Database. Here, we report the refined experimental powder diffraction data for imipenem monohydrate. These data for imipenem monohydrate are consistent with an orthorhombic crystal system having reduced unit-cell parameters of a = 8.2534(3) Å, b = 11.1293(4) Å, and c = 15.4609(6) Å. The resulting unit-cell volume, 1420.15(15) Å3, indicates four formula units per unit cell. Observed peaks are consistent with the P212121 space group.

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7

Davis, B. L., and M. N. Spilde. "Quantitative X-ray powder diffraction analysis applied to transmission diffraction." Journal of Applied Crystallography 23, no. 4 (1990): 315–20. http://dx.doi.org/10.1107/s0021889890003879.

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8

McCarthy, Gregory J., Kyli J. Martin, Jean M. Holzer, Dean G. Grier, Wayne M. Syvinski, and Darred W. Nodland. "Calculated Patterns in X-Ray Powder Diffraction Analysis." Advances in X-ray Analysis 35, A (1991): 17–23. http://dx.doi.org/10.1154/s0376030800008624.

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AbstractCalculated patterns play an essential role in X-ray powder diffraction analysis. This paper gives examples of their use in qualitative analysis for evaluating and supplementing reference patterns in the ICDD Powder Diffraction File (PDF), in quantitative analysis for calculating Reference Intensity Ratios (RIRs), in ceil parameter refinements for indexing of low-symmetry/large unit cell diffractograms, in powder pattern determination for validating intensities and recognizing preferred orientation, in new materials synthesis for verification of structure type and phase purity, and for modeling the effects of solid solution substitution.

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9

Kincaid, P. J., R. A. Newman, and T. G. Fawcett. "Instrumental Capabilites in X-Ray Diffraction Analysis: Comparative Techniques." Advances in X-ray Analysis 30 (1986): 407–12. http://dx.doi.org/10.1154/s0376030800021558.

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The following study is an evaluation of several different types of instrumentation available for use in powder x-ray diffraction work. The particular units used are those at the Dow Chemical Company x-ray diffraction lab. The variety of instrumentation allows analyses from routine phase identification to more specialized work such as low-angle x-ray diffraction of polymers and high-resolution analysis for cell parameter refinements.The purpose of this work is to compare the relative capabilities of these different instruments under typical day-to-day operating conditions. While not a comprehensive study, the conclusions drawn should be applicable to powder x-ray diffraction in general.

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10

Ortiz-Cruz, A., C. Santolalla, E. Moreno, J. A. de los Reyes-Heredia, and J. Alvarez-Ramirez. "Fractal analysis of powder X-ray diffraction patterns." Physica A: Statistical Mechanics and its Applications 391, no. 4 (2012): 1642–51. http://dx.doi.org/10.1016/j.physa.2011.10.008.

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11

Corbi, Pedro P., Petr Melnikov, and Antonio C. Massabni. "X-ray powder diffraction analysis of methionine sulfoxide." Powder Diffraction 16, no. 3 (2001): 163–64. http://dx.doi.org/10.1154/1.1383081.

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Powder X-ray diffraction data for methionine sulfoxide, C5H11NO3S, obtained from the commercial amino acid, are presented in this work. Monoclinic cell parameters are: a=15.500 Å; b=3.820 Å; c=13.490 Å; β=97.300 °.

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12

Monger, Gerald, and Peter Varlashkin. "X-ray powder diffraction analysis of abacavir hemisulfate." Powder Diffraction 20, no. 3 (2005): 241–45. http://dx.doi.org/10.1154/1.1948390.

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The room temperature powder pattern of abacavir hemisulfate (anti-HIV reverse transcriptase compound) was indexed using 2θ values obtained from a powder pattern spiked with an internal standard. The resulting unit cell values for the monoclinic I2 cell [nonstandard setting of C2 (No. 5)] are a=13.278(1) Å, b=8.437(1) Å, c=14.259(2) Å, β=93.87(1)°. There are two formula units [(C14H16N6O)2.H2SO4] per unit cell and Dx=1.390 g∕cm3.

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13

Brown, Nathan P., Tommy Ao, Daniel H. Dolan, Marcus D. Knudson, and J. Matthew D. Lane. "DENNIS: a design and analysis tool for dynamic material x-ray diffraction experiments." Journal of Instrumentation 19, no. 07 (2024): P07030. http://dx.doi.org/10.1088/1748-0221/19/07/p07030.

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Abstract We present DENNIS (Diffraction Experiment desigN and aNalysiS): a graphical software tool useful for the design and analysis of dynamic x-ray diffraction experiments, such as those performed on the Z Pulsed Power Facility, Thor Pulsed Power Generator, and Dynamic Compression Sector (DCS) of the Advanced Photon Source. DENNIS provides rapid powder and single-crystal diffraction pattern predictions and powder diffraction pattern image integration in three-dimensional geometries. Additional features include crystallographic information file reading, image processing, and synthetic diffraction pattern image generation. We overview the software's capabilities, detail the prediction and integration methodologies, and provide example implementations on Z and DCS experiments.

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14

Singh, Raj P., Michael J. Miller, and Jeffrey N. Dann. "X-ray diffraction analysis of (Na0.6H0.4)(Ta0.7Nb0.3)O3." Powder Diffraction 14, no. 3 (1999): 231–33. http://dx.doi.org/10.1017/s0885715600010587.

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(Na0.6H0.4)(Ta0.7Nb0.3)O3 was synthesized by heating a tantalum/niobium scale containing two sodium tantalate/niobate phases :Na14(Ta0.7Nb0.3)12O37·31H2O and NaH2Ta0.7Nb0.3O4. Powder X-ray diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 indicated it to be a cubic perovskite (ABO3/ReO3 type structure) with unit cell a0=3.894 Å. The compound is analogous to the mineral lueshite (NaNbO3), and to the high temperature forms of NaTaO3 and NaNbO3. Powder diffraction data for (Na0.6H0.4)(Ta0.7Nb0.3)O3 will be useful in the analysis of synthetic tantalum/niobium concentrates.

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15

Bish, D. L., and Steve J. Chipera. "Accuracy in Quantitative X-ray Powder Diffraction Analyses." Advances in X-ray Analysis 38 (1994): 47–57. http://dx.doi.org/10.1154/s0376030800017638.

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Abstract Accuracy, or how well a measurement conforms to the true value of a parameter, is important in XRD analyses in three primary areas, 1) 26 position or d-spacing; 2) peak shape; and 3) intensity. Instrumental factors affecting accuracy include zero-point, axial-divergence, and specimen- displacement errors, step size, and even uncertainty in X-ray wavelength values. Sample factors affecting accuracy include specimen transparency, structural strain, crystallite size, and preferred orientation effects. In addition, a variety of other sample-related factors influence the accuracy of quantitative analyses, including variations in sample composition and order/disorder. The conventional method of assessing accuracy during experimental diffractometry measurements is through the use of certified internal standards. However, it is possible to obtain highly accurate d-spacings without an internal standard using a well-aligned powder diffractometer coupled with data analysis routines that allow analysis of and correction for important systematic errors. The first consideration in such measurements is the use of methods yielding precise peak positions, such as profile fitting. High accuracy can be achieved if specimen-displacement, specimen- transparency, axial-divergence, and possibly zero-point corrections are included in data analysis. It is also important to consider that most common X-ray wavelengths (other than Cu Kα1) have not been measured with high accuracy. Accuracy in peak-shape measurements is important in the separation of instrumental and sample contributions to profile shape, e.g., in crystallite size and strain measurements. The instrumental contribution must be determined accurately using a standard material free from significant sample-related effects, such as NIST SRM 660 (LaB6). Although full-pattern fitting methods for quantitative analysis are available, the presence of numerous systematic errors makes the use of an internal standard, such as a-alumina mandatory to ensure accuracy; accuracy is always suspect when using external-standard, constrained-total quantitative analysis methods. One of the most significant problems in quantitative analysis remains the choice of representative standards. Variations in sample chemistry, order-disorder, and preferred orientation can be accommodated only with a thorough understanding of the coupled effects of all three on intensities. It is important to recognize that sample preparation methods that optimize accuracy for one type of measurement may not be appropriate for another. For example, the very fine crystallite size that is optimum for quantitative analysis is unnecessary and can even be detrimental in d-spacing and peak shape measurements.

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16

Nong, Liangqin, and Lingmin Zeng. "X-ray powder diffraction study on ErNi2Ge2." Powder Diffraction 14, no. 2 (1999): 145–46. http://dx.doi.org/10.1017/s0885715600010472.

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An X-ray diffraction pattern for ErNi2Ge2 at room temperature is reported. ErNi2Ge2 is tetragonal with lattice parameters a=4.0191(2) Å, c=9.7643(2) Å, space group I4/mmm, and Z=2. The lattice parameters derived from Rietveld analysis agree well with the results of a least-squares refinement.

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17

Tobien, Ailette Aguila, and Peter Varlashkin. "X-ray powder diffraction analysis of ±-fenoprofen calcium dihydrate." Powder Diffraction 17, no. 3 (2002): 244–46. http://dx.doi.org/10.1154/1.1489999.

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The current JCPDS powder pattern for the racemic compound fenoprofen calcium dihydrate (card No. 44-1790) is unindexed. Previously we reported the single crystal data, determined at −100 °C, for this material (Zhu et al., 2001). Using 2θ values obtained from a powder pattern spiked with internal standards, we indexed the room temperature powder pattern. The resulting unit cell values for the monoclinic P21/n cell are a=19.018 Å, b=7.738 Å, c=19.472 Å, β=91.66°.

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18

Rodriguez, Mark A., James J. M. Griego, Harlan J. Brown-Shaklee, Mia A. Blea-Kirby, John F. Ihlefeld, and Erik D. Spoerke. "X-ray powder diffraction study of La2LiTaO6." Powder Diffraction 30, no. 1 (2014): 57–62. http://dx.doi.org/10.1017/s0885715614001183.

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The structure of La2LiTaO6 has been derived from the powder X-ray powder diffraction (XRD) data. La2LiTaO6 is monoclinic with unit-cell parameters a = 5.621(1) Å, b = 5.776(1) Å, c = 7.954(2) Å, β = 90.34(2)°, space group P21/n (14), and Z = 2. The structure of La2LiTaO6 is an ordered perovskite with alternating Li and Ta octahedra. A new set of powder XRD data (d-spacing and intensity listing) has been generated to replace entry 00-039-0897 within the Powder Diffraction File. The newly elucidated structural data for La2LiTaO6 shall facilitate quantitative analysis of this impurity phase which is often observed during synthesis of the fast-ion conductor phase Li5La3Ta2O12.

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19

Xiao, Yanan, Shinjiro Hayakawa, Yohichi Gohshi, et al. "A Rietveld-analysis program for X-ray powder spectro-diffractometry." Powder Diffraction 14, no. 2 (1999): 106–10. http://dx.doi.org/10.1017/s088571560001037x.

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In order to exploit X-ray powder spectro-diffractometry, the program RIETAN-97ß for refining crystal structure and lattice parameters by the Rietveld method was modified extensively. The resulting software can be used to refine anomalous scattering factors, fr and fi, for specified crystallographic sites near the X-ray absorption edge of a particular element. The effectiveness of the modified software was tested by using powder diffraction patterns simulated by the original RIETAN-97ß software and a series of measured powder diffraction patterns of Fe3O4 with incident X-ray energies near the absorption edge of iron.

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20

Liang, Zhen-Hua, Kai-Bin Tang, Qian-Wang Chen, and Hua-Gui Zheng. "RbCa2Nb3O10from X-ray powder data." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): i44. http://dx.doi.org/10.1107/s1600536809018157.

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Rubidium dicalcium triniobate(V), RbCa2Nb3O10, has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion–Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO3perovskite structure along theabplane. The rubidium ions (4/mmmsymmetry) are located in the interstitial space.

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21

Belkhiri, S., D. Mezaoui, H. Rebbah, S. Ouhenia, and M. A. Belkhir. "X-ray powder diffraction analysis of K3Nb3WO9(AsO4)2." Powder Diffraction 21, no. 3 (2006): 236–37. http://dx.doi.org/10.1154/1.2220043.

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K3Nb3WO9(AsO4)2 has been investigated by means of X-ray powder diffraction. Powder diffraction data were obtained by conventional diffractometer with Kα radiation. Unit-cell dimensions were determined by an indexing program based on variation of parameters by successive dichotomies. An orthorhombic cell (space group Pnma) was found with a=15.001 (1) Å, b=14.814(1) Å, c=7.2374 (8) Å, and V=1608.4 (4) A3. The figures of merit were calculated to be M(20)=35.9 and F(20)=70.8 (0.0055,51).

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22

NAKAI, Izumi, and Hidehiro UEKUSA. "Report of “Practical Powder X-ray Diffraction Analysis” Seminar." Nihon Kessho Gakkaishi 61, no. 3 (2019): 187–88. http://dx.doi.org/10.5940/jcrsj.61.187.

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23

TORAYA, Hideo. "Methods of analysis for X-ray powder diffraction figure." Journal of the Society of Powder Technology, Japan 24, no. 9 (1987): 605–11. http://dx.doi.org/10.4164/sptj.24.605.

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24

Mumme, W. G., G. Tsambourakis, R. J. Hill, and I. C. Madsen. "Improved modal analysis from X-ray powder diffraction data." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C396. http://dx.doi.org/10.1107/s0108767396083663.

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25

Thompson, C., G. J. Kruger, and J. D. van Wyk. "BaTiO3synthesis parameter determination via X-ray powder diffraction analysis." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (1996): C363. http://dx.doi.org/10.1107/s0108767396085030.

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26

Kirik, Sergei D., Aleksandr K. Starkov, and Galina A. Kozhuhovskay. "cis-Amminedichloroisopropylamineplatinum(II) by X-ray powder diffraction analysis." Acta Crystallographica Section C Crystal Structure Communications 62, no. 6 (2006): m249—m251. http://dx.doi.org/10.1107/s0108270106013503.

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27

(MS.), NEELAM SAXENA, D. JUNEJA H., and N. MUNSHI K. "Synthetic, Spectral, Thermal and Powder X-ray Diffraction Studies on some Coordination Polymers of Zinc(II) and Cadmium(II)." Journal of Indian Chemical Society Vol. 70, Nov-Dec 1993 (1993): 943–49. https://doi.org/10.5281/zenodo.5947639.

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Department of Chemistry, Nagpur University, Nagpur-440 010 <em>Manuscript received 31 August 1993</em> Three new his-ligands, viz. sebacyl-bis-hydroxamic acid (SHA), adipyl-bis-hydroxamic acid (AHA) and fumaryl-bishydroxamic acid (FHA) and their coordination polymers with Zn<sup>II</sup> and Cd<sup>II</sup> have been prepared. These coordination polymers have been characterised by elemental analysis, thermal, infrared spectral and <em>X</em>-ray diffraction studies. These polymers have considerable thermal stability and are insoluble in almost all common organic solvents. Thermogravimetric curves have been analysed critically and discussed in detail. The use of Freeman-Carroll and Sharp-Wentworth methods have been made to evaluate activation energy and thermal stability of these polymers. The values of thermal activation energy calculated with the help of both these methods are in good agreement. Thermodynamic parameters such as free energy change, entropy change, apparent entropy change and the frequency factor have also been evaluated by using the data of Freeman-Carroll method. The decomposition pattern observed on the TGA curves, have been analysed and the conclusions drawn have been further confirmed by DTA studies. Powder X-ray diffraction studies have been undertaken to determine lattice parameters viz. crystal system, crystal lattice edge, volume and crystallite size.

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28

Fewster, Paul F. "A new theory for X-ray diffraction." Acta Crystallographica Section A Foundations and Advances 70, no. 3 (2014): 257–82. http://dx.doi.org/10.1107/s205327331400117x.

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This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the `Bragg position' even if the `Bragg condition' is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many `Bragg positions'. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on `Bragg-type' scatter. The role of dynamical effects (extinctionetc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the `background'. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models.

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29

Fawcett, T. G., S. N. Kabekkodu, J. R. Blanton, and T. N. Blanton. "Chemical analysis by diffraction: the Powder Diffraction File™." Powder Diffraction 32, no. 2 (2017): 63–71. http://dx.doi.org/10.1017/s0885715617000288.

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As we celebrate the 75th anniversary of the Powder Diffraction File, the PDF® is still a method for chemical and material analyses. The database and embedded software are designed to solve a range of solid-state material analysis problems that includes phase identification, quantitative analysis, crystallinity, and crystallite size measurements. A versatile platform allows users to interpret X-ray, electron, neutron, or synchrotron diffraction patterns for their analyses. Over several decades as diffraction hardware and software continued to improve, the International Centre for Diffraction Data continues to improve the methods and the PDF database, offering unprecedented analysis capabilities to the modern user.

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30

Elsen, S. Renold, K. Jegadeesan, and J. Ronald Aseer. "X-Ray Diffraction Analysis of Mechanically Milled Alumina and Zirconia Powders." Nano Hybrids and Composites 17 (August 2017): 96–100. http://dx.doi.org/10.4028/www.scientific.net/nhc.17.96.

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Ball milling is one of the top down approach used for reducing the particle size of bulk powder. Especially high energy ball milling is done to reduce the particle size to nanodomain. The Zirconia Toughened Alumina nanocomposite has diverged application in different engineering fields. The alumina and zirconia powders used for fabrication of Zirconia Toughened Alumina composite are subjected for ball milling. The effect of ball milling on the powders is reported on the work. The characterisation of the powder samples were done by X-ray diffraction. This was done to evaluate the effect of the starting material on the final product. Using the Scherer’s formula, Williamson-Hall analysis the change in crystallite size and strain were analysed.

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31

Louër, D., A. Boultif, F. J. Gotor, and J. M. Criado. "X-Ray Powder Diffraction Analysis of Barium Titanyl Oxalate Tetrahydrate." Powder Diffraction 5, no. 3 (1990): 162–64. http://dx.doi.org/10.1017/s0885715600015621.

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AbstractBarium titanyl oxalate tetrahydrate, Ba(TiO)(C2O4)2.4H2O, has been investigated by means of X-ray powder diffraction. Precise powder diffraction data were obtained by a conventional diffractometer with strictly monochromatic radiation. Unit cell dimensions were determined by an indexing program based on the variation of parameters by successive dichotomies. A monoclinic cell was found, a=14.044(2)Å, b=13.812(2)Å, c=13.382(2)Å, β=91.48(1); V=2594.9Å3, which is characterized by the figures of merit M20=46.5 and F30=107(0.0056, 50). The complete powder pattern was reviewed by means of the program NBS*AIDS83 and the 81 first lines were indexed. Structural imperfections were not detected from the diffraction line widths, which are comparable to the instrumental resolution.

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32

Chandra, Amreesh, and Dhananjai Pandey. "Evolution of crystallographic phases in the system (Pb1−xCax)TiO3: A Rietveld study." Journal of Materials Research 18, no. 2 (2003): 407–14. http://dx.doi.org/10.1557/jmr.2003.0052.

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X-ray powder diffraction studies on (Pb1−xCax)TiO3 ceramic powders revealed the presence of superlattice reflections due to antiphase and inphase tilts of oxygen octahedra for x ≥ 0.421. Rietveld analysis of the powder x-ray diffraction data confirmed that the structure of (Pb1-xCax)TiO3 is orthorhombic with Pbnm space group and a−a−c+ tilt system for x ≥ 0.421. For compositions with 0 < x ≤ 0.416, the structure was tetragonal, and the tetragonality decreased with increasing Ca2+ content.

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33

Huang, T. C., W. Parrish, J. B. Torrance, and P. Lacorre. "Analysis of X-Ray Powder Diffraction Patterns of Perovskite-Like PrNiO3." Powder Diffraction 6, no. 1 (1991): 36–39. http://dx.doi.org/10.1017/s0885715600016845.

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AbstractX-ray powder diffraction patterns of orthorhombic- and rhombohedral-distorted perovskite PrNiO3 obtained at room temperature, 200°, 400°, 500°, and 600°C were analyzed and evaluated. An examination of the diffraction profiles shows essentially no line broadening indicating that the PrNiO3 powders synthesized by solid state reaction are well-crystallized and probably strain-free. The reliability and accuracy of the patterns were evaluated, and the figures-of-merit were in triple digits for the 500° and 600°C patterns of the rhombohedral phase and double digits for the more complex orthorhombic diffraction patterns recorded at room-temperature, 200°, and 400°C. Values of lattice parameters refined from the observed diffraction peak positions agree with those obtained from the Rietveld whole-pattern fitting analysis to within 1–2 × 10−4.

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34

Kimura, Fumiko, Wataru Oshima, Hiroko Matsumoto, et al. "Magnetically Oriented Powder Crystal to Indexing and Structure Determination." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1560. http://dx.doi.org/10.1107/s2053273314084393.

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In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.

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35

Huang, TC. "Precision Peak Determination in X-ray Powder Diffraction." Australian Journal of Physics 41, no. 2 (1988): 201. http://dx.doi.org/10.1071/ph880201.

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A systematic study of the derivative methods for peak search analysis of X-ray powder diffraction data was made to evaluate the relative merits of the methods. Results of analysing computer simulated diffraction peaks show that the peak positions can be precisely determined by the first derivative of a least-squares fitted cubic polynomial. The technique has an accuracy of 0 . 00 1" and precisions ranging from �0�003" to 0�02" depending on the levels of counting statistical noise. The study also shows that reliable resolution of overlaps has been obtained using the second derivative of a quadratic/cubic polynomial. A method of combining the first derivative of a cubic polynomial and the second derivative quadratic/cubic polynomial has thus been used for precision peak search analysis. The combined first/second derivative method has been tested with experimental diffraction patterns recorded with various step sizes, levels of counting statistical noise and degrees of overlaps. Analysis results agree with those obtained from the computer simulated data. A comparison between the peak search and the profile fitting results showed good matches in the peak positions but relatively poor agreements in the peak intensities especially for the heavily overlapping peaks

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36

Petukevich, Мaria S., Yuri F. Ivanov, Oleg L. Khasanov, Edgar S. Dvilis та Alexandra A. Panina. "Structural Analysis of В4С Bimodal Powder Mixture". Advanced Materials Research 1085 (лютий 2015): 197–200. http://dx.doi.org/10.4028/www.scientific.net/amr.1085.197.

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Phase composition and structure of boron carbide powder with dispersion of particles varying from 30 nanometers to 0.8 micrometers were investigated by the methods of X-ray diffraction, scanning and transmission electron diffraction microscopy. It was obtained bimodal powder mixtures with relatively quasi-uniform distribution of nanosized powder particles.

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37

Dragoi, Danut. "Peak Broadening in Asymmetric Powder Diffraction." Advances in X-ray Analysis 36 (1992): 603–7. http://dx.doi.org/10.1154/s0376030800019248.

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AbstractIn the case of asymmetric X-Ray powder diffraction, usually used for stress analysis, the peak broadening is a function of the following instrumental parameters: divergence angle of incident and diffracted X-Ray beams (equatorial divergence), divergence angle of Soller slits (axial divergence), tilt angle ψ, and the intrinsic parameters of the sample (Bragg angle, size and mosaicity of the microcrystals, crystallographic imperfections due to atom impurities). This effect of peak broadening is discussed quantitatively, independent of the form of the peak, by using an approximation of a constant distribution of the intensities of diffracted X-Ray beams. The broadening effect due only to the ψ tilt of the sample surface is studied in this work. The results are compared with experimental data obtained on ceramic composite material: α-Al2O3/SiC(whisker).

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38

Guccione, Pietro, Mattia Lopresti, Marco Milanesio, and Rocco Caliandro. "Multivariate Analysis Applications in X-ray Diffraction." Crystals 11, no. 1 (2020): 12. http://dx.doi.org/10.3390/cryst11010012.

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Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail.

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39

Maclean, AL, GJ Foran, BJ Kennedy, P. Turner, and TW Hambley. "Structural Characterization of Nickel(II) Tetraphenylporphyrin." Australian Journal of Chemistry 49, no. 12 (1996): 1273. http://dx.doi.org/10.1071/ch9961273.

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The structure of 5,10,15,20-tetraphenylporphinatonickel(II) ([Ni( tpp )]) has been studied by both X-ray diffraction (powder and single-crystal methods) and EXAFS. The bond lengths obtained from analysis of the EXAFS agree, within standard deviations, with those obtained from the X-ray diffraction studies. The Ni-N bond length of 1.93(1) Ǻ agrees especially well with the value of 1.931(2) Ǻ obtained from the single-crystal analysis. The powder X-ray diffraction pattern, collected by using synchrotron radiation, is presented.

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40

PuLan, Yu, Ding Shuang, Qiao Yuan Yuan, Yao XinKan, Zhang HaiYue, and Lin ShaoFan. "X-ray powder diffraction studies of multipyrazole series compounds." Powder Diffraction 16, no. 4 (2001): 231–35. http://dx.doi.org/10.1154/1.1404981.

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X-ray powder diffraction data are reported for a series of multipyrazole compounds in this paper. This work shows that the unit cell dimensions determined by single crystal agree well with those of powder diffraction analysis.

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41

Stanisz, G. J., J. M. Holender, and J. Sołtys. "X-Ray Diffraction Profile Analysis of Powdered Samples." Powder Diffraction 4, no. 2 (1989): 70–73. http://dx.doi.org/10.1017/s0885715600016444.

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AbstractA quantitative phase analysis often requires advanced numerical studies to determine the appropriate intensity values. In this paper the method of fitting analytical functions to the experimental profile is applied to X-ray powder diffraction patterns obtained with FeK radiation. In the present work, the authors examine some problems connected with numerical studies, especially the function describing the experimental profile. The usefulness of the α2 elimination procedure and the angular dependence FWHM are also examined.

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42

Als-Nielsen, Jens. "X-ray powder diffraction for charge density studies." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1339. http://dx.doi.org/10.1107/s2053273314086604.

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Issues concerning optimal powder diffraction at synchrotron sources for charge density studies will be discussed. These include beam qualities (energy, bandwidth, brillance, flux) as well as sample environmnet (vaccuum, capillary, temperature) and detector type (image plate, crystal analyzer). Simple on-line analysis in obtaining structure factors will be presented.

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43

Ermrich, M., F. Hahn, and E. R. Wölfel. "Use of Imaging Plates in X-Ray Analysis." Textures and Microstructures 29, no. 1-2 (1997): 89–101. http://dx.doi.org/10.1155/tsm.29.89.

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Two-dimensional detectors have opened a new area for the investigation of both single crystals and polycrystalline materials. The working principle of Imaging Plates is described. Some characteristics and the advantages of an Imaging Plate are discussed using the STOE Imaging Plate Diffraction System for different kinds of X-ray analysis: (i) single crystal diffractometry, (ii) powder diffraction and (iii) stress and texture investigations.

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44

Fawcett, T. G., J. Faber, F. Needham, S. N. Kabekkodu, C. R. Hubbard, and J. A. Kaduk. "Developments in formulation analyses by powder diffraction analysis." Powder Diffraction 21, no. 2 (2006): 105–10. http://dx.doi.org/10.1154/1.2204958.

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Developments in X-ray analysis hardware and software have combined to dramatically improve the throughput, speed, and accuracy of formulation analyses. We will focus on a complimentary development, the growth and application of a comprehensive database based on the Powder Diffraction File™ (PDF®). The PDF is an edited and standardized combination of several crystallographic databases with ∼497 000 published entries. The comprehensive nature of this database, combined with phase identification and digital pattern simulations, was used to identify complex formulations with crystalline and noncrystalline ingredients. We will show how these parallel developments enhance the ability to correctly identify complex formularies.

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45

Ida, Takashi, Kento Wachi, Daiki Hattan, et al. "Analysis of powder diffraction data collected with synchrotron X-ray and multiple 2D X-ray detectors applying a beta-distribution peak profile model." Powder Diffraction 32, S1 (2017): S172—S178. http://dx.doi.org/10.1017/s0885715617000781.

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A powder diffraction measurement system constructed on a beam-line BL5S2 at Aichi Synchrotron Radiation Center in Seto, Japan, has been modified for extensive use of two-dimensional (2D) X-ray detectors. Four flat 2D detectors are currently mounted on the movable stages on supporting rods radially attached to the 2Θ-wheel of the goniometer with the interval of 25°. The 2D powder diffraction intensity data are reduced to conventional 1D format of powder diffraction data by the method based on averaging of the pixel intensities with geometrical corrections, which also enables evaluation of standard uncertainties about the reduced intensity data. The 1D powder diffraction data of a 0.1 mm-capillary LaB6 (NIST SRM660b) sample obtained at the camera length of 340 mm have shown almost symmetric peak profile with slight asymmetry simulated by a beta-distribution profile function.

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46

Nørlund Christensen, A., MS Lehmann, and M. Nielsen. "Solving Crystal Structures from Powder Diffraction Data." Australian Journal of Physics 38, no. 3 (1985): 497. http://dx.doi.org/10.1071/ph850497.

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High resolution powder data from both neutron and X-ray (synchrotron) sources have been used to estimate the possibility of direct structure determination from powder data. Two known structures were resolved by direct methods with neutron and X-ray data. With synchrotron X-ray data, the measured range of data was insufficient for a structure analysis, but the R-factor calculations showed the intensities extracted from the profile data to be of acceptable quality. The results were used to estimate the largest structure that might be solved using routine techniques. It was found that the limit would be near twenty atoms in the asymmetric part of a centro-symmetric structure.

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47

Huang, T. C., A. Segmuller, W. Lee, V. Lee, D. Bullock, and R. Karimi. "X-ray Diffraction Analysis of High Tc Superconducting Thin Films." Advances in X-ray Analysis 32 (1988): 269–78. http://dx.doi.org/10.1154/s0376030800020577.

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AbstractX-ray diffraction techniques have been used for the structure characterization of Y-Ba-Cu-O and Tl-Ca-Ba-Cu-O thin films. A powder diffraction analysis of Y-Ba-Cu-O films showed that the films deposited at 650°C on Si are polycrystalline and have an orthorhambic structure similar to that of the YBa2Cu3O7 bulk superconductors. In addition to the conventional powder diffraction technique, both the rocking curve and the grazing incidence diffraction methods were used to characterize a YBa2Cu3O7 film on (110) SrTiO3 substrate. Results showed that the film was epitaxially grown and aligned with its substrate in a true epitaxy. Phase identification and line broadening analyses of Tl-Ca-Ba-Cu-O films showed that the films are comprised of one or more superconducting phases and probably contain stacking faults.

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48

Gorelik, Tatiana E., Jacco van de Streek, Herbert Meier, Lars Andernach, and Till Opatz. "Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 3 (2018): 287–94. http://dx.doi.org/10.1107/s2052520618006686.

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The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group,P212121. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.

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49

de Andrade, Mônica C., Geysa N. Carneiro, Elizabeth L. Moreira, Jorge C. Araújo, and Valéria C. A. Moraes. "Synthesis and Characterization of Barium Titanate by Solid-State Reaction." Materials Science Forum 802 (December 2014): 285–90. http://dx.doi.org/10.4028/www.scientific.net/msf.802.285.

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Solid-state reactions were used to synthesize pure and doped barium titanate powder. Barium titanate formation with tetragonal perovskite structure was detected by X-ray diffraction and occurred at a temperature above 700°C for pure powder and 500°C for doped powder. However, quite crystalline samples were observed only at 800oC and 600°C for pure and doped barium titanate, respectively, what made the refinement of the synthesized powders possible. They were characterized by X-ray diffraction and Fourier transform infrared spectroscopy and scanning electron microscopy. X-ray diffraction data was analyzed by using the Fullprof Rietveld refinement approach, Thompson-Cox-Hastings pseudo-Voigt with function. The refinement method was effective in the study of the temperature influence on the microstructure of the analysis of pure and doped barium titanate.

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50

Saponjic, A., J. Maletaskic, S. Zildzovic, et al. "Calcined mullite powder produced from waste clay-diatomite." Science of Sintering, no. 00 (2024): 15. http://dx.doi.org/10.2298/sos240516015s.

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Mullite powders have been fabricated using diatomite powder as Si and Al-nitrate as Al precursors, without using any additives. Samples were calcined at three temperatures (1300, 1400 and 1500 ?C) for a period of 1, 2 and 4 h. The obtained powders were analyzed using X-ray powder diffraction analysis (XRPD) PSA (Particle Size Analysis), FESEM (Field emission scanning electron microscopy) and EDXS (Energy-dispersive X-ray spectroscopy). Content of the crystalline phases with calcination temperature and dwell time was computed by X-ray powder diffraction analysis (XRPD), using POWDER CELL software. Field emission scanning electron microscopy (FESEM) images confirmed that the rod shape morphology of mullite particles, with the diameters around 500 nm, and lengths, 5 ?m embedded in an amorphous matrix. XRPD of the sintered samples at 1300 ?C showed formation of thermally stabile phases (mullite, cristobalite and corundum) that makes the analyzed diatomaceous earth suitable for production of various types of construction and thermal insulating ceramic materials.

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