About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Theory and Design of Metallic Glasses
|
| Presentation Title |
Soliquidy: A Descriptor for Atomic Geometrical Confusion |
| Author(s) |
Stefano Curtarolo, Hagen Eckert, Simon Divilov |
| On-Site Speaker (Planned) |
Stefano Curtarolo |
| Abstract Scope |
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. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Phase Transformations, Computational Materials Science & Engineering |