Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Journal Article · 23 May 2024 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-48449-0 · OSTI ID:2361166

Hardin, Thomas J. ; Chandross, Michael; Meena, Rahul; Fajardo, Spencer; Giovanis, Dimitris; Kevrekidis, Ioannis ; Falk, Michael L. ; Shields, Michael D.

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE; USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: NA0003525
• OSTI ID: 2361166
• Journal Information: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United Kingdom
• Language: English