1. Quantifying the Structure of Disordered Materials
- Author
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Hardin, Thomas J., Chandross, Michael, Meena, Rahul, Fajardo, Spencer, Giovanis, Dimitris, Kevrekidis, Ioannis G., Falk, Michael, and Shields, Michael
- Subjects
FOS: Physical sciences ,Disordered Systems and Neural Networks (cond-mat.dis-nn) ,Condensed Matter - Disordered Systems and Neural Networks - 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 novel 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., Comment: 18 pages, 4 figures
- Published
- 2022
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