Automated fitting of X-ray powder diffraction patterns from interstratified phyllosilicates

Clays and Clay Minerals

Volumn 58, Issue 6, 2010, Pages 727-742

  Yuan, Hongji ^a   Bish, David L ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

Downhill simplex; Fitmod; Fitting; Least squares; Newmod+; X ray diffraction

Indexed keywords

DOWNHILL SIMPLEX; FITMOD; FITTING; LEAST SQUARE; NEWMOD+;

CLAY MINERALS; DIFFRACTION; OPTIMIZATION; SILICATE MINERALS; X RAY DIFFRACTION; X RAY POWDER DIFFRACTION; X RAYS;

COMPUTER SIMULATION;

CLAY MINERAL; LEAST SQUARES METHOD; OPTIMIZATION; PHYLLOSILICATE; X-RAY DIFFRACTION;

EID: 79951645596     PISSN: 00098604     EISSN: 15528367     Source Type: Journal    
DOI: 10.1346/CCMN.2010.0580601     Document Type: Article

References (60)

1. Bergmann, J., Kleeberg, R., and Taut, T. (1994) A new structure refinement and quantitative phase analysis method based on predetermined true peak profiles. Zeitschrift für Kristallographie, Supplement issue No. 8, European Crystallogrpahy Meeting 15, Abstracts volume, p. 580.
2. Berkgaut, V., Singer, A., and Stahr, K. (1994) Palagonite reconsidered-paracrystalline illite-smectites from regolithson basic pyroclastics. Clays and Clay Minerals, 42, 582-592.
3. Bethke, C.M. and Reynolds, R.C. (1986) Recursive method for determining frequency factors in interstratified clay diffraction calculations. Clay and Clay Minerals, 34, 224-226.
4. 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.
5. 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.
6. Casas-Cabanas, M., Palacin, M.R. and Rodriguez-Carvajal, J. (2005) Microstructural analysis of nickel hydroxide: Anisotropic size versus stacking faults. Powder Diffraction, 20, 334-344.
7. Cases, J.M., Berend, I., Besson, G., Francois, M., Uriot, J.P., Thomas, F., and Poirier, J.E. (1992) Mechanism of adsorption and desorption of water-vapor by homoionic montmorillonite.1. The sodium-exchanged form. Langmuir, 8, 2730-2739.
8. Coelho, A.A. (2003) TOPAS. UserManual. Version 3.1. Bruker AXS GmbH, Karlsruhe, Germany.
9. 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.
10. David, W.I.F. (2004) Powder diffraction: Least-squares and beyond. Journal of Researcho f the National Institute of Standards and Technology, 109, 107-123.
11. 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.
12. Drits, V.A. and Sakharov, B.A. (1976) X-ray Analysis of Mixed-layer Clay Minerals. Nauka, Moscow, 256 pp. (in Russian).
13. Drits, V.A. and Tchoubar, C. (1990) X-ray Diffraction by Disordered Lamellar Structures. Springer Verlag, Berlin, Heidelberg, 371 pp.
14. Drits, V.A., Sakharov, B.A., Lindgreen, H. and Salyn, A. (1997a) Sequential structure transformation of illite-smectite-vermiculite during diagenesis of Upper Jurassic shales from the North Sea and Denmark. Clay Minerals, 32, 351-371.
15. Drits, V., Środoń, J. and Eberl, D.D. (1997b) XRD measurement of mean crystalline thickness of illite and illite/ smectite: Reappraisal of the Kubler index and the Scherrer equation. Clays and Clay Minerals, 45, 461-475.
16. Drits, V.A., Sakharov, B.A., Dainyak, L.G., Salyn, A.L., and Lindgreen, H. (2002) Structural and chemical heterogeneity of illite-smectites from Upper Jurassic mudstones of East Greenland related to volcanic and weathered parent rocks. American Mineralogist, 87, 1590-1606.
17. Drits, V.A., Sakharov, B.A., Salyn, A.L., and Lindgreen, H. (2005) Determination of the content and distribution of xed ammonium in illite-smectite using a modied X-ray diffraction technique: Application to oil source rocks of western Greenland. American Mineralogist, 90, 71-84.
18. 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.
19. Eberl, D.D., Nuesch, R., S ̌ ucha, 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.
20. Ferrage, E., Lanson, B., Sakharov, B.A., and Drits, V.A. (2005a) Investigation of smectite hydration properties by modeling experimental X-ray diffraction patterns: Part I. Montmorillonite hydration properties. American Mineralogist, 90, 1358-1374.
21. Ferrage, E., Lanson, B., Malikova, N., Plancon, A., Sakharov, B.A. and Drits, V.A. (2005b) 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.
22. Gruner, J.W. (1934) The structure of vermiculites and their collapse by dehydration. American Mineralogist, 19, 557-575.
23. 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.
24. Guinier, A. (1964) Théorie et technique de la radiocristallographie. Pp. 490-636 in: Diffraction par les Re ́seaux Cristallins Imparfaits. Dunod, Paris.
25. Hendricks, S.B. and Teller, E. (1942) X-ray interference in partially ordered layer lattices. Journal of Chemical Physics, 10, 147-167.
26. Hillier, S. and Velde, B. (1992) Chlorite interstratified with a 7-A ° mineral-An example from offshore Norway and possible implications for the interpretation of the composi-tion of diagenetic chlorites. Clay Minerals, 27, 475-486.
27. Howard, S.A. and Preston, K.D. (1989) Profile fitting of powder diffraction patterns. Pp. 217-275 in: Modern Powder Diffraction (D.L. Bish and J.E. Post, editors). Reviews in Mineralogy, 20, Mineralogical Society of America, Washington, D.C.
28. Howard, S.A. and Snyder, R.L. (1983) An evaluation of some profile models and the optimization procedures used in profile fitting. Advances in X-ray Analysis, 26, 73-81.
29. 39 geochronology and XRD modeling: a case study from the Swiss Alps. Contributions to Mineralogy and Petrology, 135, 93-113.
30. 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.
31. Koyama, K. and Takeuchi, Y. (1977) Clinoptilolite-distribution of potassium atoms and its role in thermal stability. Zeitschrift fur Kristallographie, 145, 216-239.
32. 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.
33. MacEwan, D.M.D. (1958) Fourier transform methods for studying X-ray scattering from lamellar systems. II. The calculation of X-ray diffraction effects from various type of interstratification. Kolloidzeitschrift, 156, 61-67.
34. MacEwan, D.M.C., Ruiz-Amil, A. and Brown, G. (1961) Interstratified clay minerals. Pp. 393 in: The X-ray Identification and Crystal Structures of Clay Minerals (G.W. Brindley and G. Brown, editors). The Mineralogical Society, London.
35. Marquardt, D.W. (1963) An algorithm for least-squares estimation of nonlinear parameters. Journal of the Society for Industrial and Applied Mathematics, 11, 431-441.
36. Méring, J. (1949) X-ray diffraction in disordered layer structures. Acta Crystallographica, 2, 371-377.
37. Moore, D.M. and Reynolds, R.C., Jr. (1997) X-ray Diffraction and the Identification and Analysis of Clay Minerals. Oxford University Press, New York, 369 pp.
38. Nelder, J.A. and Mead, R. (1965) A simplex method for function minimization. Computer Journal, 7, 308-313.
39. Pevear, D.R. and Schuette, J.F. (1993) Inver int g the NEWMOD X-ray diffraction forward model for clay minerals using genetic algorithms. Pp. 20-41 in: Computer Applications to X-ray Powder Diffraction Analysis of Clay Minerals (R.C. Reynolds Jr. and J.R. Walker, editors). CMS Workshop Lectures, Vol. 5, The Clay Minerals Society, Boulder, Colorado, USA.
40. Plançon, A. (1981) Diffraction by layer structures containing different kinds of layers and stacking-faults. Journal of Applied Crystallography, 14, 300-304.
41. Plançon, A. (2002) New modeling of X-ray diffraction by disordered lamellar structures, such as phyllosilicates. American Mineralogist, 87, 1672-1677.
42. Press, W.H., Teukolsky, S.A., Vetterling, W.T. and Flannery, B.P. (1992) Numerical recipes in C: The Art of Scientific Computing, 2nd edition. Cambridge University Press, Cambridge, UK.
43. Proffen, T. and Neder, R.B. (1997) DISCUS: A program for diffuse scattering and defect-structure simulation. Journal of Applied Crystallography, 30, 171-175.
44. Renac, C. and Meunier, A. (1995) Reconstruction of palaeothermal conditions in a passive margin using illitesmectite mixed-layer series (Ba1 Scientific Deep Drill-Hole, Ardeche, France). Clay Minerals, 30, 107-118.
45. Reynolds, R.C. (1967) Interstratified clay systems: Calculation of the total one-dimensional diffraction function. American Mineralogist, 52, 661-672.
46. Reynolds, R.C. (1980) Interstratified clay minerals: Pp. 249-303 in: Crystal Structures of Clay Minerals and their X-ray Identification (G.W. Brindley and G. Brown, editors). Mineralogical Society, London.
47. Reynolds, R.C., Jr. (1985) NEWMOD, a Computer Program for the Calculation of Basal X-Ray Diffraction Intensities of Mixed-Layered Clays. R.C. Reynolds, Hanover, New Hampshire, 03755, USA.
48. Reynolds, R.C., Jr. (1989) Diffraction by small and disordered crystals. Pp.143-182 in: Modern Powder Diffraction (D.L. Bish and J.E. Post, editors). Reviews in Mineralogy, 20, Mineralogical Society of America, Washington, D.C.
49. Schreyer, W., Medenbach, O., Abraham, K., Gebert, W., and Muller, W.F. (1982) Kulkeite, a new metamorphic phyllosilicate mineral-ordered 1-1 chlorite talc mixed-layer. Contributions to Mineralogy and Petrology, 80, 103-109.
50. Shannon, R.D. (1976) Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallographica Section A, 32, 751-767.
51. Simoncic, P. and Armbruster, T. (2004) Peculiarity and defect structure of the natural and synthetic zeolite mordenite: a single-crystal X-ray study. American Mineralogist, 89, 421-431.
52. 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.
53. Środoń, J., Eberl, D.D., and Drits, V.A. (2000) Evolution of fundamental-particle size during illitization of smectite and implications forr eaction mechanism. Clays and Clay Minerals, 48, 446-458.
54. Toby, B.H. (2006) R factors in Rietveld analysis: How good is good enough? Powder Diffraction, 21, 67-70.
55. 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 PhysicalSciences, 433, 499-520.
56. 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 fur Kristallographie, 151-158.
57. Walker, J.R. (1993) An introduction to computer modeling of X-ray diffraction patterns of clay minerals: A guided tour of NEWMOD. Pp. 1-18 in: Computer Applications to X-ray Powder Diffraction Analysis of Clay Minerals (R.C. Reynolds Jr. and J.R. Walker, editors). CMS Workshop Lectures series, vol. 5, The Clay Minerals Society, Boulder, Colorado, USA.
58. Wilson, P.N., Parry, W.T. and Nash, W.P. (1992) Characterization of hydrothermal tobelitic veins from blackshale, Oquirrh Mountains, Utah. Clays and Clay Minerals, 40, 405-420.
59. Yuan, H.J. 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.
60. Young, R.A. (1993) Introduction to the Rietveld method. Pp. 1-38 in: The Rietveld Method (R.A. Young, editor). International Union of Crystallography, Oxford University Press. Oxford, UK.