Extraction of a structural short-range order descriptor from nanobeam electron diffraction patterns using a transfer learning approach

TL;DR

This paper develops a transfer learning-based machine learning framework to quantitatively analyze nanobeam electron diffraction patterns, enabling better characterization of short-range order in amorphous solids.

Contribution

It introduces a transfer learning approach with a ResNet-18 model trained on simulated data to quantify structural short-range order from diffraction patterns.

Findings

The disorder parameter outperforms traditional Voronoi indices as a structural descriptor.

The model achieves low validation mean absolute error, indicating high accuracy.

It successfully generalizes to experimental diffraction data, demonstrating transferability.

Abstract

Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a potential route for experimental characterization of structural short-range order, yet efforts to date have been primarily qualitative in nature. In this work, machine learning approaches based on transfer learning are used to enable quantitative analysis of nanobeam electron diffraction data from amorphous solids. A ResNet-18 model is trained on simulated diffraction patterns taken from different locations within simulated metallic glasses and amorphous grain boundary complexions in the Cu-Zr alloy system that were created with hybrid molecular dynamics and Monte Carlo simulations. The disorder parameter is found to be a superior target structural descriptor compared to traditional Voronoi indices for this task. The model achieves a low validation mean absolute error across diffraction patterns corresponding to different interaction volumes, demonstrating excellent performance and potential transferability. Testing was performed using other simulated nanobeam electron diffraction data as well as experimental nanobeam electron diffraction patterns, showing that the model can reliably capture spatial variations in local structural state. As a whole, this framework is able to overcome the challenges in the quantitative experimental characterization of structural short-range order, enabling improved characterization of amorphous solids and the exploration of structure-property relationships.