Skip to main content
SpringerLink
Log in

RietveldToTensor: Program for Processing Powder X-Ray Diffraction Data under Variable Conditions

  • Published:
Glass Physics and Chemistry Aims and scope Submit manuscript

Abstract

The RietveldToTensor program is designed to study crystal lattice deformations using the Rietveld method from the X-ray powder diffraction data gathered under varying physical and chemical conditions. Using the program, it is possible to determine the tensor of thermal expansion, compressibility, or chemical deformations of the material. The program runs on the Microsoft Windows 7 and higher platforms.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Hunter, B., RIETICA—A visual RIETVELD program, (IUCr) Commis. Powder Diffract. Newslett., 1998, no. 20, summer.

  2. Larson, A.C. and von Dreele, R.B., General structure analysis system (GSAS), Report LAUR, Los Alamos: Los Alamos Natl. Labor., 1994, pp. 86–748.

    Google Scholar 

  3. Rodríguez-Carvajal, J., Recent advances in magnetic structure determination by neutron powder diffraction, Physica B, 1993, vol. 192, nos. 1–2, pp. 55–69.

    Article  Google Scholar 

  4. Izumi, F. and Ikeda, T., A Rietveld-analysis programm RIETAN-98 and its applications to zeolites, Mater. Sci. Forum, 2000, vols. 321–324, pp. 198–205.

    Article  Google Scholar 

  5. Coelho, A.A., TOPAS-Academic, Version 4.1, Brisbane: Coelho Software, 2007.

    Google Scholar 

  6. Rietveld, H.M., A profile refinement method for nuclear and magnetic structures, J. Appl. Crystallogr., 1969, vol. 2, pp. 65–71.

    Article  Google Scholar 

  7. Hinrichsen, B., Powder 3D: An easy to use program for data reduction and graphical presentation of large numbers of powder diffraction patterns, Z. Kristallogr., 2004, vol. 23, pp. 231–236.

    Google Scholar 

  8. Bubnova, R.S., Firsova, V.A., and Filatov, S.K., Software for determining the thermal expansion tensor and the graphic representation of its characteristic surface (Theta To Tensor-TTT), Glass Phys. Chem., 2013, vol. 39, no. 3, p. 347.

    Article  Google Scholar 

  9. Halasz, I., Dinnebier, R.E., and Angel, R., Parametric Rietveld refinement for the evolution of powder diffraction patterns collected as a function of pressure, J. Appl. Crystallogr., 2010, vol. 43, pp. 504–510.

    Article  Google Scholar 

  10. Marquardt, D.W., An algorithm for least-squares estimation of nonlinear parameters, J. Soc. Indust. Appl. Math., 1963, vol. 11, pp. 431–44.

    Article  Google Scholar 

  11. Kheiker, D.M. and Zevin, L.S., Rentgenovskaya difraktometriya (X-ray Diffractometry), Moscow: Fizmatgiz, 1963.

    Google Scholar 

  12. Caglioti, G., Paoletti, A., and Ricci, F.P., Choice of collimators for a crystal spectrometer for neutron diffraction, Nucl. Instrum. Methods Phys. Res., 1958, vol. 3, pp. 223–228.

    Google Scholar 

  13. Riello, P., Fagherazzi, G., Clemente, D., and Canton, P., X-ray Rietveld analysis with a physically based background, J. Appl. Crystallogr., 1995, vol. 28, pp. 115–120.

    Article  Google Scholar 

  14. Dollase, W.A., Correction of intensities for preferred orientation in powder diffractometry: Application of the March model, J. Appl. Crystallogr., 1986, vol. 19, pp. 267–272.

    Article  Google Scholar 

  15. International Tables for Crystallography, Prince, E., Ed., Int. Union Crystallogr., 2006, vol. B.

  16. Senyshyn, A., Boysen, H., Niewa, R., Banys, J., Kinka, M., Burak, Ya., Adamiv, V., Izumi, F., Chumak, I., and Fuess, H., High-temperature properties of lithium tetraborate Li2B4O7, J. Phys. D: Appl. Phys., 2012, vol. 45, pp. 1–15.

    Article  Google Scholar 

  17. Fortes, A.D., Wood, I.G., Vočadlo, L., Brand, H.E.A., and Knight, K.S., Crystal structures and thermal expansion of α-MgSO4 and β-MgSO4 from 4.2 to 300K by neutron powder diffraction, J. Appl. Crystallogr., 2007, vol. 40, pp. 761–770.

    Article  Google Scholar 

  18. Oganov, A.R. and Dorogokupets, P.I., Intrinsic anharmonicity in equations of state and thermodynamics of solids, J. Phys.: Condens. Matter, 2004, vol. 16, no. 8, pp. 1351–1360.

    Google Scholar 

  19. Filatov, S.K., Vysokotemperaturnaya kristallokhimiya (High Temperature Crystal Chemistry), Leningrad: Nedra, 1990.

    Google Scholar 

  20. Belousov, R.I. and Filatov, S.K., Algorithm for calculating the thermal expansion tensor and constructing the thermal expansion diagram for crystals, Glass Phys. Chem., 2007, vol. 33, pp. 271–275.

    Article  Google Scholar 

  21. Volkov, S., Dusek, V., Bubnova, R., Krzhizhanovskaya, M., Ugolkov, V., Obozova, E., Filatov, S., Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases, Acta Crystallogr. B, 2017, in press.

    Google Scholar 

  22. Volkov, S., Bubnova, R., Bolotina, N., Krzhizhanovskaya, M., Belousova, O., and Filatov, S., Incommensurate modulation and thermal expansion of Sr3B2 + xSi1–xO8–x/2 solid solutions, Acta Crystallogr. B, 2015, vol. 71, pp. 489–497.

    Article  Google Scholar 

  23. Volkov, S.N., Bubnova, R.S., Zalesskii, V.G., Egorysheva, A.V., Volodin, V.D., and Filatov, S.K., Thermal behavior of borate BaBiBO4, Glass Phys. Chem., 2015, vol. 41, no. 6, pp. 622–629.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Grebenshchikov Institute of Silicate Chemistry, Russian Academy of Sciences, St. Petersburg, 199034, Russia

    R. S. Bubnova, V. A. Firsova & S. N. Volkov

  2. St. Petersburg State University, St. Petersburg, 199034, Russia

    S. K. Filatov

Authors
  1. R. S. Bubnova
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. A. Firsova
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. S. N. Volkov
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. S. K. Filatov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to R. S. Bubnova.

Additional information

Original Russian Text © R.S. Bubnova, V.A. Firsova, S.N. Volkov, S.K. Filatov, 2018, published in Fizika i Khimiya Stekla.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Bubnova, R.S., Firsova, V.A., Volkov, S.N. et al. RietveldToTensor: Program for Processing Powder X-Ray Diffraction Data under Variable Conditions. Glass Phys Chem 44, 33–40 (2018). https://doi.org/10.1134/S1087659618010054

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1087659618010054

Keywords

Search

Navigation