Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics
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 t...
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| Format: | Article |
| Language: | English |
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MDPI AG
2016-02-01
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| Series: | Metals |
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| Online Access: | http://www.mdpi.com/2075-4701/6/2/33 |
| _version_ | 1818609065549365248 |
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| author | Darren J. Goossens |
| author_facet | Darren J. Goossens |
| author_sort | Darren J. Goossens |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-16T14:52:37Z |
| format | Article |
| id | doaj.art-33605f5ec37940dbad73e1a7cc730ddc |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-12-16T14:52:37Z |
| publishDate | 2016-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-33605f5ec37940dbad73e1a7cc730ddc2022-12-21T22:27:33ZengMDPI AGMetals2075-47012016-02-01623310.3390/met6020033met6020033Monte Carlo Modelling of Single-Crystal Diffuse Scattering from IntermetallicsDarren J. Goossens0School of Physical, Environmental and Mathematical Sciences, University of New South Wales, Canberra ACT 2600, AustraliaSingle-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.http://www.mdpi.com/2075-4701/6/2/33diffuse scatteringsingle crystalshort-range orderCePdSbKondo |
| spellingShingle | Darren J. Goossens Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics Metals diffuse scattering single crystal short-range order CePdSb Kondo |
| title | Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics |
| title_full | Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics |
| title_fullStr | Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics |
| title_full_unstemmed | Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics |
| title_short | Monte Carlo Modelling of Single-Crystal Diffuse Scattering from Intermetallics |
| title_sort | monte carlo modelling of single crystal diffuse scattering from intermetallics |
| topic | diffuse scattering single crystal short-range order CePdSb Kondo |
| url | http://www.mdpi.com/2075-4701/6/2/33 |
| work_keys_str_mv | AT darrenjgoossens montecarlomodellingofsinglecrystaldiffusescatteringfromintermetallics |