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Metals 2016, 6(2), 33; doi:10.3390/met6020033

Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics

School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra ACT 2600, Australia
Academic Editor: Klaus-Dieter Liss
Received: 2 December 2015 / Accepted: 27 January 2016 / Published: 4 February 2016
(This article belongs to the Special Issue Metals Challenged by Neutron and Synchrotron Radiation)
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Abstract

Single-crystal diffuse scattering (SCDS) reveals detailed structural insights into materials. In particular, it is sensitive to two-body correlations, whereas traditional Bragg peak-based methods are sensitive to single-body correlations. This means that diffuse scattering is sensitive to ordering that persists for just a few unit cells: nanoscale order, sometimes referred to as “local structure”, which is often crucial for understanding a material and its function. Metals and alloys were early candidates for SCDS studies because of the availability of large single crystals. While great progress has been made in areas like ab initio modelling and molecular dynamics, a place remains for Monte Carlo modelling of model crystals because of its ability to model very large systems; important when correlations are relatively long (though still finite) in range. This paper briefly outlines, and gives examples of, some Monte Carlo methods appropriate for the modelling of SCDS from metallic compounds, and considers data collection as well as analysis. Even if the interest in the material is driven primarily by magnetism or transport behaviour, an understanding of the local structure can underpin such studies and give an indication of nanoscale inhomogeneity. View Full-Text
Keywords: diffuse scattering; single crystal; short-range order; CePdSb; Kondo diffuse scattering; single crystal; short-range order; CePdSb; Kondo
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Goossens, D.J. Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics. Metals 2016, 6, 33.

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