Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-30T19:12:13.210Z Has data issue: false hasContentIssue false
  • English
  • Français

Newmod+, a New Version of the Newmod Program for Interpreting X-Ray Powder Diffraction Patterns from Interstratified Clay Minerals

Published online by Cambridge University Press:  01 January 2024

Hongji Yuan  and
David L. Bish
Hongji Yuan*
Affiliation:
Department of Geological Sciences, Indiana University, Bloomington, IN 47405, USA
David L. Bish
Affiliation:
Department of Geological Sciences, Indiana University, Bloomington, IN 47405, USA
*
* E-mail address of corresponding author: [email protected]
Rights & Permissions [Opens in a new window]

Abstract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

NEWMOD was developed by R.C. Reynolds, Jr., for the study of two-component interstratifications of clay minerals. One-dimensional X-ray diffraction (XRD) profiles of an interstratified system of two clay minerals can be simulated using NEWMOD, given a set of parameters that describes instrumental factors, the chemical composition of the system (e.g. the concentration of Fe and interlayer cations), and structural parameters (e.g. proportions of the two components, the nature of ordering, and crystallite size distribution). NEWMOD has served as the standard method for quantitatively evaluating interstratified clay minerals for >20 y. However, the efficiency and accuracy of quantitative analysis using NEWMOD have been limited by the graphical user interface (GUI), by the lack of quantitative measures of the goodness-of-fit between the experimental and simulated XRD patterns, and by inaccuracies in some structure models used in NEWMOD. To overcome these difficulties, NEWMOD+ was coded in Visual C++ using the NEWMOD architecture, incorporating recent progress in the structures of clay minerals into a more user-friendly GUI, greatly facilitating efficient and accurate fitting. Quantitative fitting parameters (unweighted R-factor, Rp, weighted R-factor, Rwp, expected R-factor, Rexp, and chisquare, χ2) are included, along with numerous other features such as a powerful series generator, which greatly simplifies the generation of multiple simulations and makes NEWMOD+ particularly valuable for teaching.

Keywords

InterstratificationNEWMODNEWMOD+X-ray diffraction
Type
Article
Information
Clays and Clay Minerals , Volume 58 , Issue 3 , June 2010 , pp. 318 - 326
Copyright
Copyright © The Clay Minerals Society 2010

References

Alexander, L.T. Hendricks, S.B. and Nelson, R.A., 1939 Minerals in soil colloids II Soil Science 48 273–279.CrossRefGoogle Scholar
Bish, D.L., 1989 Evaluation of past and future alterations in tuff at Yucca Mountain, Nevada, based on the clay mineralogy of drill cores USW G-1, G-2, and G-3 Los Alamos National Laboratory Report LA-10667-MS 19–22.Google Scholar
Bish, D.L. and Aronson, J L, 1993 Paleogeothermal and paleohydrologic conditions in silicic tuff from Yucca Mountain, Nevada Clays and Clay Minerals 41 148–161.CrossRefGoogle Scholar
Bradley, W.F., 1950 The alternating layer sequence of rectorite American Mineralogist 35 590–595.Google Scholar
Berkgaut, V. Singer, A. and Stahr, K., 1994 Palagonite reconsidered — paracrystalline illite-smectites from regoliths on basic pyroclastics Clays and Clay Minerals 42 582–592.CrossRefGoogle Scholar
Cromer, D.T. and Waber, J.T., 1965 Scattering factors computed from relativistic Dirac-Slater wave functions Acta Crystallographica 18 104–109.CrossRefGoogle Scholar
Cuadros, J., 2002 Structural insights from the study of Cs-exchanged smectites submitted to wetting-and-drying cycles Clay Minerals 37 473–486.CrossRefGoogle Scholar
Cuadros, J. and Dudek, T., 2006 FTIR investigation of the evolution of the octahedral sheet of kaolinite-smectite with progressive kaolinization Clays and Clay Minerals 54 1–11.CrossRefGoogle Scholar
David, W.I.F., 2004 Powder diffraction: Least-squares and beyond Journal of Research of the National Institute of Standards and Technology 109 107–123.CrossRefGoogle ScholarPubMed
de la Fuente, S. Cuadros, J. and Linares, J., 2002 Early stages of volcanic tuff alteration in hydrothermal experiments: Formation of mixed-layer illite-smectite Clays and Clay Minerals 50 578–590.CrossRefGoogle Scholar
Drits, V.A. Lindgreen, H. and Salyn, A.L., 1997 Determination of the content and distribution of fixed ammonium in illite-smectite by X-ray diffraction: Application to North Sea illite-smectite American Mineralogist 82 79–87.CrossRefGoogle Scholar
Drits, V.A. Środoń, J. and Eberl, D.D., 1997 XRD measurement of mean crystalline thickness of illite and illite/smectite: Reappraisal of the Kübler index and the Scherrer equation Clays and Clay Minerals 45 461–475.CrossRefGoogle Scholar
Dudek, T. Cuadros, J. and Fiore, S., 2006 Interstratified kaolinite-smectite: Nature of the layers and mechanism of smectite kaolinization American Mineralogist 91 159–170.CrossRefGoogle Scholar
Eberl, D.D. and Środoń, J., 1988 Ostwald ripening and interparticle-diffraction effects for illite crystals American Mineralogist 73 1335–1345.Google Scholar
Eberl, D.D. Środoń, J. Kralik, M. Taylor, B.E. and Peterman, Z.E., 1990 Ostwald ripening of clays and metamorphic minerals Science 248 474–477.CrossRefGoogle Scholar
Eberl, D.D. Nuesch, R. Sucha, V. and Tsipursky, S., 1998 Measurement of fundamental illite particle thicknesses by X-ray diffraction using PVP-10 intercalation Clays and Clay Minerals 46 89–97.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. Plancon, 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
Gruner, J.W., 1934 The structure of vermiculites and their collapse by dehydration American Mineralogist 19 557–575.Google 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
Hillier, S. and Velde, B., 1992 Chlorite interstratified with a 7-Å mineral — An example from offshore Norway and possible implications for the interpretation of the composition of diagenetic chlorites Clay Minerals 27 475–486.CrossRefGoogle Scholar
(1974) International Tables for X-ray Crystallography Volume IV. Kynoch Press, Birmingham, UK.Google Scholar
Jaboyedoff, M. and Cosca, M.A., 1999 Dating incipient metamorphism using Ar-40/Ar-39 geochronology and XRD modeling: a case study from the Swiss Alps Contributions to Mineralogy and Petrology 135 93–113.CrossRefGoogle Scholar
Jaboyedoff, M. and Thelin, P., 1996 New data on low-grade metamorphism in the Brianconnais domain of the Prealps, Western Switzerland European Journal of Mineralogy 8 577–592.CrossRefGoogle Scholar
Jagodzinski, H., 1949 Eindimensionale Fehlordnung in Kristallen und ihr Einfluss auf die Röntgeninterferenzen. I. Berechnung des Fehlordnungsgrades aus den Rontgenintensitten Acta Crystallographica 2 201–207.CrossRefGoogle Scholar
Kim, Y. Cygan, R.T. and Kirkpatrick, R.J., 1996 133Cs NMR and XPS investigation of cesium adsorbed on clay minerals and related phases Geochimica et Cosmochimica Acta 60 1041–1052.CrossRefGoogle Scholar
Moore, D.M. and Reynolds, RC Jr., 1997 X-ray Diffraction and the Identification and Analysis of Clay Minerals New York Oxford University Press 369.Google Scholar
Nagelschmidt, G., 1944 X-ray diffraction experiments on illite-bravaisite Mineralogical Magazine 27 59–61.CrossRefGoogle Scholar
Plançon, A., 2002 New modeling of X-ray diffraction by disordered lamellar structures, such as phyllosilicates American Mineralogist 87 1672–1677.CrossRefGoogle Scholar
Renac, C. and Meunier, A., 1995 Reconstruction of palaeothermal conditions in a passive margin using illite-smectite mixed-layer series (Ba1 Scientific Deep Drill-Hole, Ardeche, France) Clay Minerals 30 107–118.CrossRefGoogle Scholar
Reynolds, R.C., 1980 Interstratified clay minerals Crystal Structures of Clay Minerals and their X-ray Identification 5 249–303.CrossRefGoogle Scholar
Reynolds, RC Jr., 1985 NEWMOD, a Computer Program for the Calculation of One-Dimensional Diffraction Patterns of Mixed-Layered Clays Hanover, NH Brook Road.Google 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
Środoń, J. Eberl, D.D. and Drits, V.A., 2000 Evolution of fundamental-particle size during illitization of smectite and implications for reaction mechanism Clays and Clay Minerals 48 446–458.CrossRefGoogle Scholar
Tambach, T.J. Bolhuis, P.G. Hensen, E.J.M. and Smit, B., 2006 Hysteresis in clay swelling induced by hydrogen bonding: Accurate prediction of swelling states Langmuir 22 1223–1234.CrossRefGoogle ScholarPubMed
Toby, B.H., 2006 R factors in Rietveld analysis: How good is good enough? Powder Diffraction 21 67–70.CrossRefGoogle Scholar
Treacy, M.M.J. 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, A: Mathematical and Physical Sciences 433 499–520.Google Scholar
Wilson, P.N. Parry, W.T. and Nash, W.P., 1992 Characterization of hydrothermal tobelitic veins from black shale, Oquirrh Mountains, Utah Clays and Clay Minerals 40 405–420.CrossRefGoogle Scholar
Wright, A.C., 1973 A compact representation for atomic scattering factors Clays and Clay Minerals 21 489–490.CrossRefGoogle Scholar
Young, R.A. and Young, R.A., 1993 Introduction to the Rietveld method The Rietveld Method UK Oxford University Press, Oxford 1–38.CrossRefGoogle Scholar
Yuan, H. and Bish, D.L., 2010 Automated fitting of X-ray diffraction patterns from interstratified phyllosilicates Clays and Clay Minerals .CrossRefGoogle Scholar