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

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.
Authors:
;  [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States); Columbia Univ., New York, NY (United States)
Publication Date:
Report Number(s):
BNL-112503-2016-JA
Journal ID: ISSN 1044-8632; R&D Project: PO011; KC0201060
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Neutron News
Additional Journal Information:
Journal Volume: 27; Journal Issue: 3; Journal ID: ISSN 1044-8632
Publisher:
Taylor & Francis
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1303019

Emil S. Bozin, and Billinge, Simon J. L.. Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities. United States: N. p., Web. doi:10.1080/10448632.2016.1197602.
Emil S. Bozin, & Billinge, Simon J. L.. Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities. United States. doi:10.1080/10448632.2016.1197602.
Emil S. Bozin, and Billinge, Simon J. L.. 2016. "Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities". United States. doi:10.1080/10448632.2016.1197602. https://www.osti.gov/servlets/purl/1303019.
@article{osti_1303019,
title = {Novel trends in pair distribution function approaches on bulk systems with nanoscale heterogeneities},
author = {Emil S. Bozin and Billinge, Simon J. L.},
abstractNote = {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.},
doi = {10.1080/10448632.2016.1197602},
journal = {Neutron News},
number = 3,
volume = 27,
place = {United States},
year = {2016},
month = {7}
}

Works referenced in this record:

Rapid-acquisition pair distribution function (RA-PDF) analysis
journal, November 2003
  • Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C.
  • Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347
  • DOI: 10.1107/S0021889803017564

Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems
journal, September 2015
  • Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao
  • Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 6, p. 562-568
  • DOI: 10.1107/S2053273315014473