Approaches for handling high-dimensional cluster expansions of ionic systems
Abstract Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces....
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-06-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00818-3 |
| _version_ | 1829461393363959808 |
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| author | Julia H. Yang Tina Chen Luis Barroso-Luque Zinab Jadidi Gerbrand Ceder |
| author_facet | Julia H. Yang Tina Chen Luis Barroso-Luque Zinab Jadidi Gerbrand Ceder |
| author_sort | Julia H. Yang |
| collection | DOAJ |
| description | Abstract Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces. A lattice cluster expansion is one tool to obtain configurational and energetic resolution. While in theory a cluster expansion can be applied to any system of any dimensionality, the method has primarily been used in binary systems or ternary alloys. Here we apply cluster expansions in high-component ionic systems, setting up the largest cluster expansion ever attempted to our knowledge. In doing so, we address and discuss challenges specific to high-component ionic systems, namely charge state assignments, structural relaxations, and rank-deficient systems. We introduce practical procedures to make the fitting and analysis of complex systems tractable, providing guidance for future computational studies of disordered ionic systems. |
| first_indexed | 2024-12-12T11:49:43Z |
| format | Article |
| id | doaj.art-50479797972544218dbc1bc42fafb834 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-12-12T11:49:43Z |
| publishDate | 2022-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-50479797972544218dbc1bc42fafb8342022-12-22T00:25:21ZengNature Portfolionpj Computational Materials2057-39602022-06-018111110.1038/s41524-022-00818-3Approaches for handling high-dimensional cluster expansions of ionic systemsJulia H. Yang0Tina Chen1Luis Barroso-Luque2Zinab Jadidi3Gerbrand Ceder4Department of Materials Science and EngineeringDepartment of Materials Science and EngineeringDepartment of Materials Science and EngineeringDepartment of Materials Science and EngineeringDepartment of Materials Science and EngineeringAbstract Disordered multicomponent systems attract great interest due to their engineering design flexibility and subsequent rich space of properties. However, detailed characterization of the structure and atomic correlations remains challenging and hinders full navigation of these complex spaces. A lattice cluster expansion is one tool to obtain configurational and energetic resolution. While in theory a cluster expansion can be applied to any system of any dimensionality, the method has primarily been used in binary systems or ternary alloys. Here we apply cluster expansions in high-component ionic systems, setting up the largest cluster expansion ever attempted to our knowledge. In doing so, we address and discuss challenges specific to high-component ionic systems, namely charge state assignments, structural relaxations, and rank-deficient systems. We introduce practical procedures to make the fitting and analysis of complex systems tractable, providing guidance for future computational studies of disordered ionic systems.https://doi.org/10.1038/s41524-022-00818-3 |
| spellingShingle | Julia H. Yang Tina Chen Luis Barroso-Luque Zinab Jadidi Gerbrand Ceder Approaches for handling high-dimensional cluster expansions of ionic systems npj Computational Materials |
| title | Approaches for handling high-dimensional cluster expansions of ionic systems |
| title_full | Approaches for handling high-dimensional cluster expansions of ionic systems |
| title_fullStr | Approaches for handling high-dimensional cluster expansions of ionic systems |
| title_full_unstemmed | Approaches for handling high-dimensional cluster expansions of ionic systems |
| title_short | Approaches for handling high-dimensional cluster expansions of ionic systems |
| title_sort | approaches for handling high dimensional cluster expansions of ionic systems |
| url | https://doi.org/10.1038/s41524-022-00818-3 |
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