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Simulating short-range order in compositionally complex materials

Nature Computational Science volume 3, pages 221–229 (2023)Cite this article

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Abstract

In multicomponent materials, short-range order (SRO) is the development of correlated arrangements of atoms at the nanometer scale. Its impact in compositionally complex materials has stimulated an intense debate within the materials science community. Understanding SRO is critical to control the properties of technologically relevant materials, from metallic alloys to functional ceramics. In contrast to long-range order, quantitative characterization of the nature and spatial extent of SRO evades most of the experimentally available techniques. Simulations at the atomistic scale have full access to SRO but face the challenge of accurately sampling high-dimensional configuration spaces to identify the thermodynamic and kinetic conditions at which SRO is formed and what impact it has on material properties. Here we highlight recent progress in computational approaches, such as machine learning-based interatomic potentials, for quantifying and understanding SRO in compositionally complex materials. We briefly recap the key theoretical concepts and methods.

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Fig. 1: Long- and short-range order.
Fig. 2: Gigantic chemical phase space requires a large amount of computational resources.
Fig. 3: Off-lattice and on-lattice models.
Fig. 4: Consequences of SRO.

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Acknowledgements

A.F. and F.K. acknowledge funding from Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)/Stichting voor de Technische Wetenschappen (STW), VIDI grant no. 15707. M.A. acknowledges funding from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under contract no. DE-AC02-05-CH11231 within the Damage-Tolerance in Structural Materials (KC 13) program. F.K. acknowledges funding by the Deutsche Forschungsgemeinschaft (German Research Foundation) through project no. 429582718 and J.N. through projects nos. 405621160 and 405621217.

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  1. Materials Science and Engineering, Delft University of Technology, Delft, The Netherlands

    Alberto Ferrari & Fritz Körmann

  2. Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

    Fritz Körmann & Jörg Neugebauer

  3. Materials Science and Engineering, University of California, Berkeley, CA, USA

    Mark Asta

  4. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Mark Asta

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A.F. wrote the manuscript with comments and input from F.K., M.A. and J.N. All authors contributed to discussions and commented on the manuscript.

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Ferrari, A., Körmann, F., Asta, M. et al. Simulating short-range order in compositionally complex materials. Nat Comput Sci 3, 221–229 (2023). https://doi.org/10.1038/s43588-023-00407-4

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