Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities

Billinge, Simon J. L.

doi:10.1080/10448632.2016.1197602

Title: Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities

Journal Article · Fri Jul 29 00:00:00 EDT 2016 · Neutron News

DOI:https://doi.org/10.1080/10448632.2016.1197602· OSTI ID:1303019

Billinge, Simon J. L. ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States); Columbia Univ., New York, NY (United States)

Novel materials for high performance applications increasingly exhibit structural order on the nanometer length scale; a domain where crystallography, the basis of Rietveld refinement, fails [1]. In such instances the total scattering approach, which treats Bragg and diffuse scattering on an equal basis, is a powerful approach. In recent years, the analysis of the total scattering data became an invaluable tool and the gold standard for studying nanocrystalline, nanoporous, and disordered crystalline materials. The data may be analyzed in reciprocal space directly, or Fourier transformed to the real-space atomic pair distribution function (PDF) and this intuitive function examined for local structural information. Here we give a number of illustrative examples, for convenience picked from our own work, of recent developments and applications of total scattering and PDF analysis to novel complex materials. There are many other wonderful examples from the work of others.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704

OSTI ID:: 1303019

Report Number(s):: BNL-112503-2016-JA; R&D Project: PO011; KC0201060

Journal Information:: Neutron News, Vol. 27, Issue 3; ISSN 1044-8632

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

References (11)

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
Studies of local and intermediate range structure in crystalline and amorphous materials at high pressure using high-energy X-rays Ehm, Lars; Antao, Sytle M.; Chen, Jiuhua Powder Diffraction, Vol. 22, Issue 2 https://doi.org/10.1154/1.2737456	journal	June 2007
Understanding the Insulating Phase in Colossal Magnetoresistance Manganites: Shortening of the Jahn-Teller Long-Bond across the Phase Diagram of ${La}_{1 - x} {Ca}_{x} {MnO}_{3}$ Božin, E. S.; Schmidt, M.; DeConinck, A. J. Physical Review Letters, Vol. 98, Issue 13 https://doi.org/10.1103/PhysRevLett.98.137203	journal	March 2007
Reconciliation of local and long-range tilt correlations in underdoped ${La}_{2 - x} {Ba}_{x} {CuO}_{4} (0 \leq x \leq 0.155)$ Bozin, Emil S.; Zhong, Ruidan; Knox, Kevin R. Physical Review B, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevB.91.054521	journal	February 2015
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
Rapid-acquisition pair distribution function (RA-PDF) analysis Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C. Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347 https://doi.org/10.1107/S0021889803017564	journal	November 2003
Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568 https://doi.org/10.1107/S2053273315014473	journal	September 2015
Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements Chupas, Peter J.; Chapman, Karena W.; Lee, Peter L. Journal of Applied Crystallography, Vol. 40, Issue 3 https://doi.org/10.1107/S0021889807007856	journal	May 2007
Cu(Ir1 − xCrx)2S4: a model system for studying nanoscale phase coexistence at the metal-insulator transition Božin, E. S.; Knox, K. R.; Juhás, P. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04081	journal	February 2014
Nonpercolative nature of the metal-insulator transition and persistence of local Jahn-Teller distortions in the rhombohedral regime of ${La}_{1 - x} {Ca}_{x} {MnO}_{3}$ Shatnawi, Mouath; Bozin, Emil S.; Mitchell, J. F. Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165138	journal	April 2016
The Problem with Determining Atomic Structure at the Nanoscale Billinge, S. J. L.; Levin, I. Science, Vol. 316, Issue 5824 https://doi.org/10.1126/science.1135080	journal	April 2007

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