Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics
AbstractSingle-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
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Goossens, D.J. Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics. Metals 2016, 6, 33.
Goossens DJ. Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics. Metals. 2016; 6(2):33.Chicago/Turabian Style
Goossens, Darren J. 2016. "Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics." Metals 6, no. 2: 33.