Structural analysis of complex materials using the atomic pair distribution function - A practical guide

Zeitschrift fur Kristallographie

Volumn 218, Issue 2, 2003, Pages 132-143

  Proffen, Th ^a   Billinge, S J L ^b   Egami, T ^c   Louca, D ^d  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

^d University of Virginia   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOM; CRYSTALLOGRAPHY; DIFFRACTION; MATERIALS TESTING; NEUTRON SCATTERING; REVIEW; STRUCTURE ANALYSIS;

EID: 0041804093     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.218.2.132.20664     Document Type: Review

References (56)

1. 3. Phys. Rev. Lett. 77 (1996) 715-718.
2. Billinge, S. J. L.; Petkov, V.; Proffen, Th.: Structure on different length scales from powder diffraction: the real-space pair distribution function (PDF) technique. Commission on Powder Diffraction of the International Union of Crystallography, Newsletter number 24 (2000a).
3. 3 from High Real-Space-Resolution X-Ray Diffraction. Phys. Rev. B62 (2000b) 1203-1211.
4. Billinge, S. J. L.; Thorpe, M. F., editors. Local structure from Diffraction, New York 1998. Kluwer.
5. Billinge, S. J. L.; Thorpe, M. F., editors. From semiconductors to proteins, New York 2002. Kluwer.
6. Boyce, J. B.; Mikkelsen, J. C.: Local-structure of pseudobinary semiconductor alloys: an x-ray absorption fine-structure study. J. Cryst. Growth 98 (1989) 34-43.
7. Cai, Y.; Thorpe, M. F.: Length mismatch in random semiconductor alloys. I. General theory for quatemaries. Phys. Rev. B46 (1992a) 15872-15878.
8. Cai, Y.; Thorpe, M. F.: Length mismatch in random semiconductor alloys. II. Structural characterization of pseudobinaries. Phys. Rev. B46 (1992b) 15879-15886.
9. Chung, J. S.; Thorpe, M. F.: Local atomic structure of semiconductor alloys using pair distribution functions. Phys. Rev. B55 (1997) 1545-1553.
10. Chung, J. S.; Thorpe, M. F.: Local atomic structure of semiconductor alloys using pair distribution functions II. Phys. Rev. B59 (1999) 4807-4812.
11. Dixit, S.; Crain, J.; Poon, W. C. K.; Finney, J. L.; Soper, A. K.: Molecular segregation observed in a concentrated alcohol-water solution. Nature 416 (2002) 829-832.
12. Egami, T.: Atomic correlations in non-periodic matter. Mater. Trans. JIM 31 (1990) 163-176.
13. Egami, T.: Determining medium-range order by powder diffraction. J. Phys. Chem. Solids 56 (1995) 1407-1413.
14. Egami, T.: Electron-lattice interaction in cuprates. J. Low Temp. Phys. 105 (1996) 791-796.
15. Egami, T.; Billinge, S. J. L.: Underneath the Bragg-Peaks: Structural Analysis of Complex Materials. Elsevier Science B.V. Amsterdam 2002.
16. Egami, T.; Louca, D.: Charge localization in CMR manganites: Renormalization of polaron energy by stress-field. Phys. Rev. B65 (2002) 094422.
17. Frey, F.: Diffuse Scattering from Periodic and Aperiodic Crystals. Z. Kristallogr. 212 (1997) 257-282.
18. 3. Phys. Rev. Lett. 75 (1995) 914-917.
19. Jeong, I.-K.; Proffen, Th.; F. Mohiuddin-Jacobs; Billinge, S. J. L.: Measuring Correlated Atomic Motion using X-Ray Diffraction. J. Phys. Chem. A103 (1999) 921-924.
20. Jeong, I.-K.; Thompson, J.; Proffen, Th.; Perez, A.; Billinge, S. J. L.: PDFgetX: A Program for Determining the Atomic Pair Distribution Function from X-ray Powder Diffraction Data. J. Appl. Cryst. 34 (2001) 536.
21. Kirkwood, J. G.: Order and Disorder in Liquid Solutions. J. Phys. Chem. 43 (1939) 97-107.
22. 3 studied by pulsed neutron scattering. Phys. Rev. B59 (1999) 6193.
23. 3 observed by pulsed neutron diffraction. Phys. Rev. B56 (1997) R8475-R8478.
24. 6.92 superconductor. Phys. Rev. B60 (1999) 7558-7564.
25. McGreevy, R. L.; Pusztai, L.: Reverse Monte Carlo Simulation: a New Technique for the Determination of Disordered Structures. Mol. Simul. 1 (1988) 359-367.
26. Nield, V. M.; Keen, D. A.: Diffuse Neutron Scattering from Crystalline Materials. Oxford University Press Oxford 2001.
27. Peterson, P. F.; Gutmann, M.; Proffen, Th.; Billinge, S. J. L.: PDFgetN: A User-Friendly Program to Extract the Total Scattering Structure Function and the Pair Distribution Function from Neutron Powder Diffraction Data. J. Appl. Cryst. 33 (2000) 1192.
28. x from High Real Space Resolution Neutron Pair Distribution Function Measurements. Phys. Rev. B63 (2001) 165211.
29. Peterson, P. F.; Božin, E. S.; Proffen, Th.; Billinge, S. J. L.: Improved Measures of Atomic Pair Distribution Function Quality. J. Appl. Cryst. (2002). submitted.
30. Petkov, V.: RAD, a program for analysis of X-ray diffraction data from amorphous materials for personal computers. J. Appl. Cryst. 22 (1989) 387-389.
31. Petkov, V.; Billinge, S. J. L.: From crystals to nanocrystals: semiconductors and beyond. In Billinge and Thorpe (2002) page 153.
32. 2. J. Am. Chem. Soc. 122 (2000a) 11571-11576.
33. 2. Phys. Rev. B65 (2002a) 092105.
34. Petkov, V.; Billinge, S. J. L.; Vogt, T.; Ichimura, A. S.; Dye, J. L.: Structure of intercalated Cs in zeolite ITQ-4: an array of metal ions and electrons confined in a pseudo-1D nanoporous host. Phys. Rev. Lett. 89 (2002b) 5502-5505.
35. xAs using x-ray diffraction. Phys. Rev. Lett. 83 (1999) 4089-4092.
36. 0.5As from Joint High-Resolution and Differential Pair Distribution Function Analysis. J. Appl. Phys. 88 (2000b) 665-672.
37. 2O xerogel solved by the atomic pair distribution function technique. J. Am. Chem. Soc. 124 (2002c) 10157-10162.
38. 2. Phys. Rev. Lett. 84 (2000) 2413-2416.
39. Price, D. L.: GLASS package internal report 14 IPNS undated.
40. Proffen, Th.: Analysis of Occupational and Displacive Disorder using the Atomic Pair Distribution Function: a Systematic Investigation. Z. Kristallogr. 215 (2000) 661-668.
41. Proffen, Th.; Billinge, S. J. L.: PDFFIT, a Program for Full Profile Structural Refinement of the Atomic Pair Distribution Function. J. Appl. Cryst. 32 (1999) 572-575.
42. Proffen, Th.; Billinge, S. J. L.: Probing the Local Structure of Doped Manganites using the Atomic Pair Distribution Function. Appl. Phys. A74 (2002) S1170-S1172.
43. 3.006. Phys. Rev. B60 (1999) 9973-9977.
44. Proffen, Th.; Egami, T.; Billinge, S. J. L.; Cheetham, A. K.; Louca, D.; Parise, J. B.: Building a high resolution total scattering powder diffractometer - Upgrade of NPD at MLNSC. Appl. Phys. A74 (2002a) S163-S165.
45. Proffen, Th.; Neder, R. B.: DISCUS, a Program for Diffuse Scattering and Defect Structure Simulations. J. Appl. Cryst. 30 (1997) 171-175.
46. Proffen, Th.; Petkov, V.; Billinge, S. J. L.; Vogt, T.: Chemical short range order obtained from the atomic pair distribution function. Z. Kristallogr. 217 (2002b) 47-50.
47. Radaelli, P. G.; Argyriou, D.: private communication 2001.
48. Rietveld, H. M.: A Profile Refinement Method for Nuclear and Magnetic Structures. J. Appl. Crystallogr. 2 (1969) 65.
49. Soper, A. K.; Howells, W. S.; Hannon, A. C.: ATLAS - Analysis of Time-of-Flight Diffraction Data from Liquid and Amorphous Samples. Report RAL-89-046 Rutherford Appleton Laboratory 1989.
50. Toby, B. H.; Egami, T.: Accuracy of Pair Distribution Function Analysis Applied to Crystalline and Non-Crystalline Materials. Acta Cryst. A48 (1992) 336-346.
51. Tucker, M. G.; Dove, M. T.; Keen, D. A.: Application of the Reverse Monte Carlo Method to Crystalline Materials. J. Appl. Cryst. 34 (2001a) 630-638.
52. Tucker, M. G.; Squires, M. P.; Dove, M. T.; Keen, D. A.: Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling. J. Phys. Cond. Matt. 13 (2001) 403-623.
53. Vegard, L.: Die Konstitution der Mischkristalle und die Raumfüllung der Atome. Z. Phys. 5 (1921) 17-26.
54. von Dreele, R. B.: Binding of N-acetylglucosamine to chicken egg lysozyme: a powder diffraction study. Acta Cryst. D57 (2001) 1836-1842.
55. von Dreele, R. B.; Stephens, P. W.; Smith, G. D.; Blessing, R. H.: The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T3R3 human insulin-zinc complex produced by grinding. Acta Cryst. D56 (2000) 1549-1553.
56. Welberry, T. R.; Butler, B. D.: Interpretation of Diffuse X-ray Scattering via Models of Disorder. J. Appl. Cryst. 27 (1994) 205-231.