Soliquidy: a descriptor for atomic geometrical confusion
Abstract Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials. As a testbed,...
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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-02-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01529-1 |
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| _version_ | 1850190800852353024 |
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| author | Hagen Eckert Sebastian A. Kube Simon Divilov Asa Guest Adam C. Zettel David Hicks Sean D. Griesemer Nico Hotz Xiomara Campilongo Siya Zhu Axel van de Walle Jan Schroers Stefano Curtarolo |
| author_facet | Hagen Eckert Sebastian A. Kube Simon Divilov Asa Guest Adam C. Zettel David Hicks Sean D. Griesemer Nico Hotz Xiomara Campilongo Siya Zhu Axel van de Walle Jan Schroers Stefano Curtarolo |
| author_sort | Hagen Eckert |
| collection | DOAJ |
| description | Abstract Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials. As a testbed, we apply Soliquidy to the classification of glass-forming metal alloys. By extending and combining an experimental library of metallic thin films (glass/no-glass) with the aflow.org computational database (geometrical and energetic information of mixtures) we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation. Such a classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions. |
| format | Article |
| id | doaj-art-3be169fba1454f9fa2bb943a5a5f1b8a |
| institution | OA Journals |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-3be169fba1454f9fa2bb943a5a5f1b8a2025-08-20T02:15:11ZengNature Portfolionpj Computational Materials2057-39602025-02-011111710.1038/s41524-025-01529-1Soliquidy: a descriptor for atomic geometrical confusionHagen Eckert0Sebastian A. Kube1Simon Divilov2Asa Guest3Adam C. Zettel4David Hicks5Sean D. Griesemer6Nico Hotz7Xiomara Campilongo8Siya Zhu9Axel van de Walle10Jan Schroers11Stefano Curtarolo12Department of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Yale UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityCenter for Extreme Materials, Duke UniversitySchool of Engineering, Brown UniversitySchool of Engineering, Brown UniversityDepartment of Mechanical Engineering and Materials Science, Yale UniversityDepartment of Mechanical Engineering and Materials Science, Duke UniversityAbstract Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials. As a testbed, we apply Soliquidy to the classification of glass-forming metal alloys. By extending and combining an experimental library of metallic thin films (glass/no-glass) with the aflow.org computational database (geometrical and energetic information of mixtures) we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation. Such a classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions.https://doi.org/10.1038/s41524-025-01529-1 |
| spellingShingle | Hagen Eckert Sebastian A. Kube Simon Divilov Asa Guest Adam C. Zettel David Hicks Sean D. Griesemer Nico Hotz Xiomara Campilongo Siya Zhu Axel van de Walle Jan Schroers Stefano Curtarolo Soliquidy: a descriptor for atomic geometrical confusion npj Computational Materials |
| title | Soliquidy: a descriptor for atomic geometrical confusion |
| title_full | Soliquidy: a descriptor for atomic geometrical confusion |
| title_fullStr | Soliquidy: a descriptor for atomic geometrical confusion |
| title_full_unstemmed | Soliquidy: a descriptor for atomic geometrical confusion |
| title_short | Soliquidy: a descriptor for atomic geometrical confusion |
| title_sort | soliquidy a descriptor for atomic geometrical confusion |
| url | https://doi.org/10.1038/s41524-025-01529-1 |
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