Soliquidy: a descriptor for atomic geometrical confusion
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arXiv
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| Auteurs principaux: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866929719892508672 |
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| author | Eckert, Hagen Kube, Sebastian A. Divilov, Simon Guest, Asa Zettel, Adam C. Hicks, David Griesemer, Sean D. Hotz, Nico Campilongo, Xiomara Zhu, Siya van de Walle, Axel Schroers, Jan Curtarolo, Stefano |
| author_facet | Eckert, Hagen Kube, Sebastian A. Divilov, Simon Guest, Asa Zettel, Adam C. Hicks, David Griesemer, Sean D. Hotz, Nico Campilongo, Xiomara Zhu, Siya van de Walle, Axel Schroers, Jan Curtarolo, Stefano |
| contents | 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 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 | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_18001 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Soliquidy: a descriptor for atomic geometrical confusion Eckert, Hagen Kube, Sebastian A. Divilov, Simon Guest, Asa Zettel, Adam C. Hicks, David Griesemer, Sean D. Hotz, Nico Campilongo, Xiomara Zhu, Siya van de Walle, Axel Schroers, Jan Curtarolo, Stefano Materials Science 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 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. |
| title | Soliquidy: a descriptor for atomic geometrical confusion |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.18001 |