Hostname: page-component-7dd5485656-gs9qr Total loading time: 0 Render date: 2025-10-29T16:34:36.624Z Has data issue: false hasContentIssue false
  • English
  • Français

Rietveld Refinement of Disordered Illite-Smectite Mixed-Layer Structures by a Recursive Algorithm. I: One-Dimensional Patterns

Published online by Cambridge University Press:  01 January 2024

Kristian Ufer ,
Reinhard Kleeberg ,
Jörg Bergmann  and
Reiner Dohrmann
Kristian Ufer*
Affiliation:
Institute of Mineralogy, TU Bergakademie Freiberg, Brennhausgasse 14, 09596 Freiberg, Germany BGR/LBEG, Stilleweg 2, 30655 Hannover, Germany
Reinhard Kleeberg
Affiliation:
Institute of Mineralogy, TU Bergakademie Freiberg, Brennhausgasse 14, 09596 Freiberg, Germany
Jörg Bergmann
Affiliation:
Ludwig-Renn-Allee 14, 01217 Dresden, Germany
Reiner Dohrmann
Affiliation:
BGR/LBEG, Stilleweg 2, 30655 Hannover, Germany
*
*E-mail address of corresponding author: kristian.ufer@gmx.de
Get access Rights & Permissions [Opens in a new window]

Abstract

X-ray diffraction patterns of oriented mounts of clay minerals are often used in clay mineralogy for qualitative and quantitative purposes. Fequently occurring stacking defects, in particular, can be characterized by this technique. Modeling of these diffraction profiles has become an important tool in obtaining structural information about the nature of stacking order. Manual matching of calculated and observed patterns is time consuming and user dependent. Automatic refinement procedures are, therefore, desirable. An improved approach for the treatment of disordered layer structures within a Rietveld refinement is presented here. The recursive calculation of structure factors, similar to that of the simulation program DIFFaX, was introduced in the Rietveld code BGMN. Complete implementation is formulated within the interpreter language of the Rietveld code and is transparent as well as flexible. Such a method has opened the application of Rietveld refinement to patterns of oriented mounts where only basal reflections of stacking disordered structures were recorded. The DIFFaX code was used to simulate basal reflections of illite-smectite mixed layers (I-S) with different ratios of illitic and smectitic layers and with different degrees of long-range ordering (Reichweite). Rietveld refinements with these simulated patterns were used to evaluate the application of this new approach. Several I-S with different degrees of ordering were also chosen as tests for the refinement of basal reflections. The samples were prepared as standard airdried and ethylene glycol-solvated, oriented specimens. Realistic structural parameters were obtained for the composition and ordering of the I-S.

Keywords

DIFFaXIllite-smectiteRietveld RefinementStacking Faults

Information

Type
Article
Information
Clays and Clay Minerals , Volume 60 , Issue 5 , October 2012 , pp. 507 - 534
Copyright
Copyright © Clay Minerals Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

Footnotes

†

Deceased

References

Ahn, J.H. and Buseck, P.R., 1990 Layer-stacking sequences and structural disorder in mixed-layer illite-smectite: image simulations and HRTEM imaging American Mineralogist 75 267–275.Google Scholar
Aplin, A.C. Matenaar, I.F. McCarty, D.K. and van Der Pluijm, B.A., 2006 Influence of mechanical compaction and clay mineral diagenesis on the microfabric and pore-scale properties of deep-water gulf of Mexico mudstones Clays and Clay Minerals 54 500–514.CrossRefGoogle Scholar
Bergmann, J. Friedel, P. and Kleeberg, R., 1998 BGMN — a new fundamental parameter based Rietveld program for laboratory X-ray sources, its use in quantitative analysis and structure investigations CPD Newsletter, Commission of Powder Diffraction, International Union of Crystallography 20 5–8.Google Scholar
Bethke, C.M. Vergo, N. and Altaner, S.P., 1986 Pathways of smectite illitization Clays and Clay Minerals 34 125–135.CrossRefGoogle Scholar
Casas-Cabanas, M. Rodríguez-Carvajal, J. and Palacín, M.R., 2006 FAULTS, a new program for refinement of powder diffraction patterns from layered structures Zeitschrift für Kristallographie, Supplement 23 243–248.CrossRefGoogle Scholar
Cheary, R.W. and Coelho, A., 1992 Fundamental parameters approach to x-ray line-profile fitting Journal of Applied Crystallography 25 109–121.CrossRefGoogle Scholar
Dohrmann, R. Rüping, K.B. Kleber, M. Ufer, K. and Jahn, R., 2009 Variation of preferred orientation in oriented clay mounts as a result of sample preparation and composition Clays and Clay Minerals 57 686–694.CrossRefGoogle Scholar
Drits, V.A. and Tchoubar, C., 1990 X-ray Diffraction by Disordered Lamellar Structures Berlin, Heidelberg Springer-Verlag.CrossRefGoogle Scholar
Drits, V.A. McCarty, D.K. and Zviagina, B.B., 2006 Crystal-chemical factors responsible for the distribution of octahedral cations over trans- and cis-sites in dioctahedral 2:1 layer silicates Clays and Clay Minerals 54 131–152.CrossRefGoogle Scholar
Ferrage, E. Lanson, B. Sakharov, B.A. and Drits, V.A., 2005 Investigation of smectite hydration properties by modeling experimental X-ray diffraction patterns: Part I. Montmorillonite hydration properties American Mineralogist 90 1358–1374.CrossRefGoogle Scholar
Ferrage, E. Lanson, B. Malikova, N. Plançon, A. Sakharov, B.A. and Drits, V.A., 2005 New Insights on the Distribution of Interlayer Water in Bi-Hydrated Smectite from X-ray Diffraction Profile Modeling of 00l Reflections Chemistry of Materials 17 3499–3512.CrossRefGoogle Scholar
Ferrage, E. Lanson, B. Sakharov, B.A. Geoffroy, N. Jacquot, E. and Drits, V.A., 2007 Investigation of dioctahedral smectite hydration properties by modeling of X-ray diffraction profiles: Influence of layer charge and charge location American Mineralogist 92 1731–1743.CrossRefGoogle Scholar
Gailhanou, H. van Miltenburg, J.C. Rogez, J. Olives, J. Amouric, M. Gaucher, E.C. and Blanc, P., 2007 Thermodynamic properties of anhydrous smectite MX-80, illite IMt-2 and mixed-layer illite-smectite ISCz-1 as determined by calorimetric methods. Part I: Heat capacities, heat contents and entropies Geochimica et Cosmochimica Acta 71 5463–5473.CrossRefGoogle Scholar
Gualtieri, A.F. Ferrari, S. Leoni, M. Grathoff, G. Hugo, R. Shatnawi, M. Paglia, G. and Billinge, S., 2008 Structural characterization of the clay mineral illite-1M Journal of Applied Crystallography 41 402–415.CrossRefGoogle Scholar
Howard, S.A. and Preston, K.D., 1989 Profile fitting of powder diffraction patterns Modern Powder Diffraction 20 217–275.CrossRefGoogle Scholar
Jagodzinski, H., 1949 Eindimensionale Fehlordnung in Kristallen und ihr Einfluss auf die Röntgeninterferenzen. I. Berechnung des Fehlordnungsgrades aus den Röntgenintensitäten Acta Crystallographica 2 201–207.CrossRefGoogle Scholar
Leoni, M. Gualtieri, A.F. and Roveri, N., 2004 Simultaneous refinement of structure and microstructure of layered materials Journal of Applied Crystallography 37 166–173.CrossRefGoogle Scholar
Maegdefrau, E. and Hofmann, U., 1937 Glimmerartige Mineralien als Tonsubstanzen Zeitschrift für Kristallographie 98 31–59.Google Scholar
Marshall, C.E., 1935 Layer lattices and the base exchange clays Zeitschrift für Kristallographie. 91 443–449.Google Scholar
Marshall, C.E., 1949 The Colloid Chemistry of the Silicate Minerals New York Academic Press.Google Scholar
Oie, T. Topol, I.A. and Burt, S.K., 1994 Ab initio and density functional calculations on ethylene glycol Journal of Physical Chemistry 98 1121–1128.CrossRefGoogle Scholar
Plançon, A., 2004 Consistent modeling of the XRD patterns of mixed-layer phyllosilicates Clays and Clay Minerals 52 47–54.CrossRefGoogle Scholar
Plançon, A. and Drits, V.A., 2000 Phase analysis of clays using an expert system and calculation programs for X-ray diffraction by two-and three-component mixed-layer minerals Clays and Clay Minerals 48 57–62.CrossRefGoogle Scholar
Plançon, A. and Roux, J., 2010 Software for the assisted determination of the structural parameters of mixed-layer phyllosilicates European Journal of Mineralogy 22 733–740.CrossRefGoogle Scholar
Reynolds, R.C. Jr., Brindley, G.W. and Brown, G., 1980 Interstratified clay minerals Crystal Structures of Clay Minerals and their X-ray Identification London Mineralogical Society 249–303.CrossRefGoogle Scholar
Reynolds, R.C. Jr., 1985 NEWMOD: a computer program for calculation of one-dimensional diffraction patterns of mixed-layer clays New Hampshire 03755, USA R.C. Reynolds, 9 Brook Rd..Google Scholar
Ross, C.S. and Hendricks, S.B., 1945 Minerals of the montmorillonite group, their origin and relation to soils and clays U.S. Geological Survey, Professional Paper 205-B 23–79.Google Scholar
Sakharov, B.A. Besson, G. Drits, V.A. Kameneva, M.Y. Salyn, A.L. and Smoliar, B.B., 1990 X-ray study of the nature of stacking faults in the structure of glauconites Clay Minerals 25 419–435.CrossRefGoogle Scholar
Sakharov, B.A. Lindgreen, H. Salyn, A.L. and Drits, V.A., 1999 Determination of illite-smectite structures using multispecimen X-ray diffraction profile fitting Clays and Clay Minerals 47 555–566.CrossRefGoogle Scholar
Środoń, J. Elsass, F. McHardy, W.J. and Morgan, D.J., 1992 Chemistry of illite-smectite inferred from TEM measurements of fundamental particles Clay Minerals 27 137–158.CrossRefGoogle Scholar
Taylor, R.M. and Norrish, K., 1966 The measurement of orientation distribution and its application to quantitative Xray diffraction analysis Clay Minerals 6 127–142.CrossRefGoogle Scholar
Treacy, M.M. Newsam, J.M. and Deem, M.W., 1991 A General Recursion Method for Calculating Diffracted Intensities From Crystals Containing Planar Faults Proceedings of the Royal Society of London A433 499–520.Google Scholar
Treacy, M.M. Newsam, J.M. and Deem, M.W., 1993 Simulation of electron diffraction patterns from partially ordered layer lattices Ultramicroscopy 52 512–522.CrossRefGoogle Scholar
Ufer, K. Roth, G. Kleeberg, R. Stanjek, H. and Dohrmann, R., 2004 Description of X-ray powder pattern of turbostratically disordered layer structures with a Rietveld compatible approach Zeitschrift für Kristallographie 219 519–527.CrossRefGoogle Scholar
Ufer, K. Kleeberg, R. Bergmann, J. Curtius, H. and Dohrmann, R., 2008 Refining real structure parameters of disordered layer structures within the Rietveld method Zeitschrift für Kristallographie Supplements 27 151–158.CrossRefGoogle Scholar
Ufer, K. Kleeberg, R. Bergmann, J. and Dohrmann, R., 2012 Rietveld refinement of disordered illite-smectite mixed layer structures by a recursive algorithm. Part II: Powder pattern refinement and quantitative phase analysis Clays and Clay Minerals 60 536–553.Google Scholar
Yuan, H. and Bish, D.L., 2010 NEWMOD+, a new version of the NEWMOD program for interpreting X-ray powder diffraction patterns from interstratified clay minerals Clays and Clay Minerals 58 318–326.CrossRefGoogle Scholar
Yuan, H. and Bish, D.L., 2010 Automated fitting of X-ray powder diffraction patterns from interstratified phyllosilicates Clays and Clay Minerals 58 727–742.CrossRefGoogle Scholar