Soliquidy: a descriptor for atomic geometrical confusion

TL;DR

The paper introduces Soliquidy, a geometric descriptor that quantifies atomic geometrical confusion to classify glass-forming alloys and understand phase transitions, combining experimental and computational data for improved predictions.

Contribution

The paper presents Soliquidy, a novel geometric descriptor for atomic confusion, and demonstrates its effectiveness in classifying metallic glasses and analyzing phase transitions.

Findings

Soliquidy effectively classifies glass-forming alloys.

Combining Soliquidy with formation enthalpies improves glass formation prediction.

Soliquidy provides insights into kinetically-controlled phase transitions.

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 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.