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Applications of Whole-Powder-Pattern Fitting Technique in Materials Characterization

Published online by Cambridge University Press:  06 March 2019

Hideo Toraya
Hideo Toraya*
Affiliation:
Ceramics Research Laboratory, Nagoya Institute of TechnologyAsahigaoka, Tajimi 507, Japan
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Extract

The development of powder-pattern-fitting techniques greatly changed the methodological aspect of materials characterization using powder diffraction data. Pencil and ruler are going out of use in modern powder data analysis, and present-day materials scientists hit a keyboard and manipulate a mouse of computer for deducing the final parameters of the model, which gives the best fit of calculated pattern to the observed one on a CRT screen. Computer software is now widespread, and the success in materials characterization becomes much dependent on their availability.

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 37: Forty-Second Annual Conference on Applications of X-ray Analysis, August 2-6, 1993 , 1993 , pp. 37 - 47
Copyright
Copyright © International Centre for Diffraction Data 1993

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References

Bish, D.L., 1992, Structure building with Rietveld analysis, National Institute of Standard and Technology Special Publication 846, E., Prince and Stalick, J.K. ed., Gaithersburg.Google Scholar
Brown, A.S., Spackman, M.A., and Hill, R.J., 1993, The electron distribution in corundum. A study of the utility of merging single-crystal and powder diffraction data, Acta Cryst., A49, 513–527.Google Scholar
Caglioti, G., Paoletti, A., and Ricci, F.P., 1958, Choice of collimators for a crystal spectrometer for neutron diffraction, Nucl, lustrum., 3, 223–228.Google Scholar
Cascarano, G., Giacovazzo, C., GuagHardi, A., and Steadman, N., 1991, On the determination of non-measured diffraction magnitudes, Acta Cryst., A47, 480–484.Google Scholar
Cascarano, G., Favia, L., and Giacovazzo, C., 1992, SIRPOW-91 - a direct-methods package optimized for powder data, J.Appl. Cryst., 25, 310–317.Google Scholar
David, W.I.F, 1987, The probabilistic determination of intensities of completely overlapping reflections in powder diffraction patterns, J. Appl.Appl, Cryst, 20, 316–319.Google Scholar
Delhez, R.,De Keijser, T.H., Langford, J.I., Louër, D., Mittemeijer, E.J., and Sonneveld, E.J., 1993, Crystal imperfection broadening and peak shape in the Rietveld method, in: “The Rietveld Method”, Young, R.A., ed., Oxford University Press, New York.Google Scholar
Estermann, M.A., McCusker, L.B., and Baerlocher, C, 1992, Ab initio structure determination from severely overlapping powder diffraction data, J. Appl.Appl. Cryst., 25, 539–543.Google Scholar
Grzeta, B., Toraya, H., Brnicevic, , N” Planinic, P., and Basic, I., 1993, An application of the powder-pattern fitting technique to the structural study of Sr2LnTaCu2O8 (Ln = Sm, Eu) and Sr2Sm1.5Ce0.5TaCu2O10-δ, in Abstract book for Second Croatian-Slovenian Crystallographic Meeting, September, Stubicke Toplice.Google Scholar
Hastings, J.B., Thomlinson, W., and Cox, D.E., 1984, Synchrotron X-ray powder diffraction, J. Appl. Cryst., 17, 85–95.Google Scholar
Hill, R.J., 1992, International union of crystallography commission on powder diffraction Rietveld refinement round robin. I. Analysis of standard X-ray and neutron data for PbSO4 , J. Appl. Cryst., 25, 589–610.Google Scholar
Hill, RJ. and Howard, C.J., 1985, Peak shape variation in fixed-wavelength neutron powder diffraction and its effect on structural parameters obtained by Rietveld analysis, J. Appl. Cryst., 18, 173–180.Google Scholar
Hill, RJ. and Howard, C.J., 1987, Quantitative phase analysis from neutron powder diffraction data using the Rietveld method, J. Appl.Appl. Cryst., 20, 467–474.Google Scholar
Jansen, E., Schafer, W., and Will, G., 1988, Profile fitting and the two-stage method in neutron powder diffractometry for structure and texture analysis, J. Appl. Cryst., 21, 228–239.Google Scholar
Jansen, J., Peschar, R., and Schenk, H., 1992a, On the determination of accurate intensities from powder diffraction data. L whole-pattern fitting with a least-squares procedure, J. Appl. Cryst., 25, 231–236.Google Scholar
Jansen, J., Peschar, R., and Schenk, H., 1992b, On the determination of accurate intensities from powder diffraction data. II. Estimation of intensities of overlapping reflections, J. Appl. Cryst., 25, 237–243.Google Scholar
Klug, H.P., and Alexander, L.E., 1974, “X-ray Diffraction Procedures for Polycrystalline and Amorphous Materials”, John Wiley and Sons, New York.Google Scholar
Kurahashi, M., Honda, K., and Goto, M., 1990, A multimode high-angular-resolution powder diffractometer, J. Appl. Cryst., 24, 61–63.Google Scholar
Langford, J.I., 1978, A rapid method for analyzing the breadths of diffraction and spectral lines using the Voigt function, J. Appl. Cryst., 11, 10–14.Google Scholar
Le Bail, A., 1992, Extracting structure factors from powder diffraction data by iterating full pattern fitting, National Institute of Standard and Technology Special Publication 846, Prince, E. and Stalick, J.K. ed., Gaithersburg.Google Scholar
Le Bail, A., Duroy, H., and Fourquet, J.L., 1988, Ab initio structure determination of LiSbWO6 by x-ray powder diffraction, Mat. Res, Bull., 23, 447–452.Google Scholar
Louër, M., Plevert, J., and Louër, D., 1988, Structure of KCaPO4.H2O, from X-ray powder diffraction data, Acta Cryst., B44, 463–467.Google Scholar
Louër, D. and Langford, J.I., 1988, Peak shape and resolution in conventional diffractometry with monochromatic x-rays, J. Appl. Cryst., 21, 430–437.Google Scholar
Matsubara, R.S., Toraya, H., Tanaka, S., and Sawamoto, H., 1990, Precision latticeparameter determination of (Mg,Fe)SiO3 tetragonal garnets, Science, 247, 697–699.Google Scholar
McCusker, L., 1988, The ab initio structure determination of sigma-2 (a new clatfirasil phase) from synchrotron powder diffraction data, J. Appl. Cryst*, 21, 305–310.Google Scholar
Nakahigashi, K., Ishibashi, H., and Minamigawa, S., 1993, Electron density distribution in A1N from powder x-ray diffraction data by the maxim urn-entropy method, J. Phys. Chem. Solids, 54, 445–452.Google Scholar
Nakahigashi, K., Higashimine, K., Ishibashi, H., and Minamigawa, S., 1993, Electron density distribution in germanium from x-ray powder data by the maxim urn-entropy method, (accepted to J. Phys. Chem. Solids).Google Scholar
Ochiai, T. and Toraya, H., 1992, Crystal structure analysis with high-resolution powder diffraction data, in Abstract book for Asian Cryst. Asso, Meeting, November, Singapore.Google Scholar
Ohno, Y., Tabata, M., Fukui, Y., and Toraya, H., 1992, Determination of unit-cell parameters of pentasil type TPA-Fe silicate by the x-ray whole-powder-pattern decomposition method, Sekiyu Gaklcaishl, 35, 174–178 (in Japanese).Google Scholar
Parrish, W. and Hart, M., 1987, Advantages of synchrotron radiation for polycrystalline diffractometry, Zeit. Krist., 179, 161–173.Google Scholar
Pawley, G.S., 1981, Unit-cell refinement from powder diffraction scans, J. Appl. Cryst., 14, 357–361.Google Scholar
Rietveld, H.M., 1969, A profile refinement method for nuclear and magnetic structures, J. Appl. Cryst., 2, 65-1Google Scholar
Sakata, M., Mori, R., Kumazawa, S., Takata, M., and Toraya, H., 1990, Electron-density distribution from x-ray powder data by use of profile fits and the maximum-entropy method, J. Appl. Cryst., 23, 526–534.Google Scholar
Sayer, D., 1952, The squaring method: a new method for phase determination, Acta Cryst., 5, 60–65.Google Scholar
Scott, H.G., 1987, PROFIT - a peak-fitting program for powder diffraction profiles, in Abstract book for Int. Symp. X-ray Powder diffraction, August, Fremantle.Google Scholar
Smith, D.K., Johnson, G.G. Jr, ScheJble, A., Wims, A.M., Johnson, J.L., and UUmann, G., 1987, Quantitative x-ray powder diffraction method using the full diffraction pattern, Powder Diffraction, 2, 73–77.Google Scholar
Toraya, H., 1986, Whole-powder-pattern fitting without reference to a structural model: application to x-ray powder diffractometer data, J. Appl. Cryst., 19, 440–447.Google Scholar
Toraya, H., 1989a, Effect of YO1.5 dopant on unit-cell parameters of Z1O2 at low contents of YOL5, J. Am. Ceram. Soc, 72, 662–664.Google Scholar
Toraya, H., 1989b, The determination of direction-dependent crystallite size and strain by x-ray whole-powder-pattern fitting, Powder Diffraction, 4, 130–136. Nat. Inst. Stand. Technol., Washington.Google Scholar
Toraya, H., Masciocchi, N., and Parrish, W., 3990, Rietveld powder structure refinement of Na2Al2Ti6016; Comparison of synchrotron radiation and conventional x-ray tube datasets, J. Mater. Res., 5, 1538–1543.Google Scholar
Toraya, H., 1992, Accurate determination of unit-cell parameters using an internal standard reference material and whole-pattern fitting, National Institute of Standard and Technology Special Publlocation 846, Prince, E. and Stalick, J.K. ed., Gaithersburg.Google Scholar
Will, G., 1979, POWLS; A powder least-squares program, J. Appl. Cryst., 12, 483–485.Google Scholar
Will, G., Bellotto, M., Parrish, W., and Hart, M., 1988, Crystal structures of quartz and magnesium germanate by profile analyisis of synchrotron-radiation high-resolution powder data, J. Appl. Cryst., 21, 182–191.Google Scholar