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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.
Highlights
Short-range order (SRO) is present in almost all families of crystalline compounds, from metals to proteins [1,2,3,4,5,6,7,8]
SRO manifests in the diffuse scattering, the coherent scattered intensity which is not localised on the reciprocal lattice; in other words, it is found throughout reciprocal space, not just on the Bragg reflections at integer hkl
This paper aims to very briefly look at Monte Carlo analysis of diffuse scattering, as it pertains to metallic materials, alloys and the like
Summary
Short-range order (SRO) is present in almost all families of crystalline compounds, from metals to proteins [1,2,3,4,5,6,7,8]. Approach [19,27,28] offers a means to directly fit the diffuse scattering data, but can be limited in the size of simulation that can be implemented because of the way in which a single atomic move must have a significant effect on the goodness of fit of the model At this time, the most flexible approach remains the forward Monte Carlo (MC), though it has its own weaknesses, in particular one must posit the nature of the disorder and find a means of introducing that disordered structure into the model, before calculating the Fourier transform of the model and testing the theory. This field has been surveyed in a range of detailed and high quality presentations, which need not be repeated here [29,30,31]
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