Dysnomia, a computer program for maximum-entropy method (MEM) analysis and its performance in the MEM-based pattern fitting

Powder Diffraction

Volumn 28, Issue 3, 2013, Pages 184-193

  Momma, Koichi ^a,c   Ikeda, Takuji ^b   Belik, Alexei A ^a   Izumi, Fujio ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c DEPARTMENT OF BOTANY   (Japan)

Author keywords

electron density distribution; maximum entropy method; MEM based pattern fitting

Indexed keywords

ARBITRARY WEIGHTING; AUTOMATIC SWITCHING; ELECTRON-DENSITY DISTRIBUTION; LINEAR COMBINATIONS; MEMORY EFFICIENCY; PARALLEL PROCESSING; PATTERN FITTING; WEIGHTING FACTORS;

AMINO ACIDS; APPROXIMATION ALGORITHMS; DATA PRIVACY; DISCRETE FOURIER TRANSFORMS; NETWORK SECURITY;

MAXIMUM ENTROPY METHODS;

EID: 84892388491     PISSN: 08857156     EISSN: 19457413     Source Type: Journal    
DOI: 10.1017/S088571561300002X     Document Type: Article

References (33)

1. Belik, A. A., Izumi, F., Ikeda, T., Okui, M., Malakho, A. P., Morozov, V. A., and Lazoryak, B. I. (2002). Whitlockite-related phosphates Sr9A(PO4)7 (A = Sc, Cr, Fe, Ga, and In): Structure refinement of Sr9In(PO4)7 with synchrotron X-ray powder diffraction data, J. Solid State Chem. 168, 237-244.
2. Bergerhoff, G. and Brandenburg, K. (2004). Typical interatomic distances: Inorganic compounds, in International Tables for Crystallography, edited by E. Prince (Kluwer, Dordrecht), Vol. C, 3rd ed., p. 785.
3. Collins, D. M. (1982). Electron density images from imperfect data by iterative entropy maximization, Nature (U. K.) 298, 49-51.
4. de Vries, R. Y., Briels, W. J., and Feil, D. (1994). Novel treatment of the experimental data in the application of the maximum-entropy method to the determination of the electron-density distribution from X-ray experiments, Acta Crystallogr., Sect. A: Found. Crystallogr. 50, 383-391.
5. de Vries, R. Y., Briels, W. J., and Feil, D. (1996). Critical analysis of nonnuclear electron-density maxima and the maximum entropy method, Phys. Rev. Lett. 77, 1719-1722.
6. Gelato, L. M. and Parthé, E. (1987). STRUCTURE TIDY-a computer program to standardize crystal structure data, Acta Crystallogr., Sect. A: Found. Crystallogr. 20, 139-143.
7. Görbitz, C. H., Prydz, K., and Ugland, S. (2000). Taurine, Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 56, e23-e24.
8. Gull, S. F. and Skilling, J. (1999). Quantified Maximum Entropy, MemSys5 Users' Manual (Maximum Entropy Data Consultants Ltd., Suffolk).
9. Hofmann, A., Netzel, J., and van Smaalen, S. (2007). Accurate charge density of trialanine: A comparison of the multipole formalism and the maximum entropy method (MEM), Acta Crystallogr., Sect. B: Struct. Sci. 63, 285-295.
10. Izumi, F. (2003). Development and applications of the pioneering technology of structure refinement from powder diffraction data, J. Ceram. Soc. Jpn. 111, 617-623.
11. Izumi, F. (2004). Beyond the ability of Rietveld analysis: MEM-based pattern fitting, Solid State Ion. 172, 1-6.
12. Izumi, F. and Dilanian, R. A. (2002). Structure refinement based on the maximum-entropy method from powder diffraction data, in Recent Research Developments in Physics, edited by S. G. Pandalai (Transworld Research Network, Trivandrum), Vol. 3, Part II, pp. 699-726.
13. Izumi, F. and Momma, K. (2007). Three-dimensional visualization in powder diffraction, Solid State Phenom. 130, 15-20.
14. Izumi, F. and Momma, K. (2011). Three-dimensional visualization of electron-and nuclear-density distributions in inorganic materials by MEM-based technology, IOP Conf. Ser.: Mater. Sci. Eng. 18, 022001.
15. Izumi, F., Kumazawa, S., Ikeda, T., Hu, W-Z., Yamamoto, A., and Oikawa, K. (2001). MEM-based structure-refinement system REMEDY and its applications, Mater. Sci. Forum 378-381, 59-64.
16. Jauch, W. (1994). The maximum-entropy method in charge-density studies. II. General aspects of reliability, Acta Crystallogr., Sect. A: Found. Crystallogr. 50, 650-652.
17. Kumazawa, S., Kubota, Y., Takata, M., and Sakata, M. (1993). MEED: A program package for electron-density-distribution calculation by the maximum-entropy method, J. Appl. Crystallogr. 26, 453-457.
18. Kumazawa, S., Takata, M., and Sakata, M. (1995). On the single-pixel approximation in maximum-entropy analysis, Acta Crystallogr., Sect. A: Found. Crystallogr. 51, 47-53.
19. McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D., and Scardi, P. (1999). Rietveld refinement guidelines, J. Appl. Crystallogr. 32, 36-50.
20. Momma, K. and Izumi, F. (2011a). Evaluation of algorithms and weighting methods for MEM analysis from powder diffraction data, Z. Kristallogr., Proc. 1, 195-200.
21. Momma, K. and Izumi, F. (2011b). VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr. 44, 1272-1276.
22. Palatinus, L. and van Smaalen, S. (2002). The generalized F constraint in the maximum-entropy method-a study on simulated data, Acta Crystallogr., Sect. A: Found. Crystallogr. 58, 559-567.
23. Rietveld, H. M. (1969). A profile refinement method for nuclear and magnetic structures, J. Appl. Crystallogr. 2, 65-71.
24. Skilling, J. and Bryan, R. K. (1984). Maximum entropy image reconstruction: General algorithm, Mon. Not. R. Astron. Soc. 211, 111-124.
25. Stephens, P.W. (1999). Phenomenological model of anisotropic peak broadening in powder diffraction, J. Appl. Crystallogr. 32, 281-189.
26. Sutherland, H. H. and Young, D.W. (1963). The crystal and molecular structure of taurine, Acta Crystallogr. 16, 897-901.
27. Takata, M. (2008). The MEM/Rietveld method with nano-applications- accurate charge-density studies of nano-structured materials by synchrotron-radiation powder diffraction, Acta Crystallogr., Sect. A: Found. Crystallogr. 64, 232-245.
28. Takata, M., Nishibori, E., and Sakata, M. (2001). Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites, Z. Kristallogr. 216, 71-86.
29. Tanaka, H., Takata, M., Nishibori, E., Kato, K., Iishi, T., and Sakata, M. (2002). ENIGMA: MEM program package for huge systems, J. Appl. Crystallogr. 35, 282-286.
30. Thompson, P., Cox, D. E., and Hastings, J. B. (1987). Rietveld refinement of Debye-Scherrer synchrotron X-ray data from Al2O3, J. Appl. Crystallogr. 20, 79-83.
31. van Smaalen, S., Palatinus, L., and Schneider, M. (2003). The maximumentropy method in superspace, Acta Crystallogr., Sect. A: Found. Crystallogr. 59, 459-469.
32. Yashima, M. (2009). Diffusion pathways of mobile ions and crystal structure of ionic and mixed conductors-a brief review, J. Ceram. Soc. Jpn. 117, 1055-1059.
33. Zigan, F., Joswig,W., Schuster, H. D., and Mason, S. A. (1977). Refinement of structure of malachite, Cu2(OH)2CO3, by means of neutrondiffraction, Z. Kristallogr. 145, 412-426.