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Quantification of phases with partial or no known crystal structures

  • Nicola V. Y. Scarlett (a1) and Ian C. Madsen (a1)

Quantification of mixtures via the Rietveld method is generally restricted to crystalline phases for which structures are well known. Phases that have not been identified or fully characterized may be easily quantified as a group, along with any amorphous material in the sample, by the addition of an internal standard to the mixture. However, quantification of individual phases that have only partial or unknown structures is carried out less routinely. This paper presents methodology for quantification of such phases. It outlines the procedure for calibration of the method and gives detailed examples from both synthetic and mineralogical systems. While the method should, in principle, be generally applicable, its implementation in the TOPAS program from Bruker AXS is demonstrated here.

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Bayliss P. (1989). “Unit-cell determinations of two-dimensional clay minerals,” Powder Diffr. PODIE2 4, 1920.
Bruker AXS (2003). Topas V2.1: General Profile and Structure Analysis Software for Powder Diffraction Data ed. Bruker AXS, Karlsruhe.
Dollase W. A. (1986). “Correction of intensities for preferred orientation in powder diffractometry: Application of the March model,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889886089458 19, 267272.
Elias M. (2002). “Nickel Laterite Deposits–Geological Overview, Resources and Exploitation” in Giant Ore Deposits: Characteristics, Genesis and Exploration, edited by Cooke D. R. and Pongratz J. (CODES Special Publication 4, Centre for Ore Deposit Research, University of Tasmania), pp. 205220.
Hill R. J., and Howard C. J. (1987). “Quantitative phase analysis from neutron powder diffraction data using the Rietveld method,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889887086199 20, 467474.
ICDD (1999). “Powder Diffraction File,” International Centre for Diffraction Data, edited by McClune Frank, 12 Campus Boulevard, Newtown Square, PA, 19073-3272.
Le Bail A., Duroy H., and Fourquet J. L. (1988). “Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction,” Mater. Res. Bull. MRBUAC 10.1016/0025-5408(88)90019-0 23, 447452.
Madsen I. C., and Scarlett N. V. Y. (1999). “Cement: Quantitative Phase Analysis of Portland Cement Clinker” in Industrial Applications of X-ray Diffraction, edited by Chung F. H. and Smith D. K. (Marcel Dekker, New York), pp. 415440.
Madsen I. C, Scarlett N. V. Y., Cranswick L. M. D., and Lwin T. (2001). “Outcomes of the IUCR CPD Round Robin on quantitative phase analysis: Samples 1a to 1h,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889801007476 34, 409426.
Manceau A., Chateigner D., and Gates W. P. (1998). “Polarized EXAFS, distance-valence least-squares modeling (DVLS), and quantitative texture analysis approaches to the structural refinement of Garfield nontronite,” Phys. Chem. Miner. PCMIDU 25, 347365.
March A. (1932). “Mathematische theorie der regelung nach der korngestalt bei affiner deformation,” Z. Kristallogr. ZEKRDZ 81, 285297.
Rietveld H. M. (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Crystallogr. JACGAR 10.1107/S0021889869006558 2, 6571.
Scarlett N. V. Y., Madsen I. C., Manias C., and Retallack D. (2001). “On-line X-ray diffraction for quantitative phase analysis: Application in the Portland cement industry,” Powder Diffr. PODIE2 10.1154/1.1359796 16, 7180.
Taylor J. C., and Rui Z. (1992). “Simultaneous Use of Observed and Calculated Standard Profiles in Quantitative XRD Analysis of Minerals by the Multiphase Rietveld Method: The Determination of Pseudorutile in Mineral Sands Products,” Powder Diffr. PODIE2 7, 152161.
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Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
  • URL: /core/journals/powder-diffraction
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