Print Email Facebook Twitter Simulating short-range order in compositionally complex materials Title Simulating short-range order in compositionally complex materials Author Ferrari, A. (TU Delft Team Marcel Sluiter) Körmann, F.H.W. (TU Delft Team Marcel Sluiter; Max-Planck-Institut für Eisenforschung) Asta, Mark (University of California; Lawrence Berkeley National Laboratory) Neugebauer, Jörg (Max-Planck-Institut für Eisenforschung) Date 2023 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. To reference this document use: http://resolver.tudelft.nl/uuid:1cf77000-0c59-44cd-9be4-d08310398006 DOI https://doi.org/10.1038/s43588-023-00407-4 Embargo date 2023-10-01 Source Nature Computational Science, 3 (3), 221-229 Bibliographical note Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public. Part of collection Institutional Repository Document type review Rights © 2023 A. Ferrari, F.H.W. Körmann, Mark Asta, Jörg Neugebauer Files PDF s43588_023_00407_4.pdf 1.78 MB Close viewer /islandora/object/uuid:1cf77000-0c59-44cd-9be4-d08310398006/datastream/OBJ/view