Exploring 2D X-Ray Diffraction Phase Fraction Analysis with Convolutional Neural Networks: Insights from Kinematic-Diffraction Simulations

Weiqi Yue, Case Western Reserve University
Mohommad Redad Mehdi, Case Western Reserve University
Pawan K. Tripathi, Case Western Reserve University
Matthew A. Willard, Case Western Reserve University
Frank Ernst, Case Western Reserve University
Roger H. French, Case Western Reserve University

Abstract

Deep-learning models are effective for analyzing the complex information in 2D X-ray diffraction (XRD) patterns. Accurately collecting parameters of the material sample is crucial during model training, significantly impacting model performance. In this study, we employ a kinematic-diffraction simulator to generate simulated 2D XRD patterns for Ti–6Al–4V alloy, allowing precise control of sample parameters. These simulated patterns are used to train convolutional neural networks, predicting β-phase volume fractions. The training data set consists exclusively of 2D XRD patterns with pure α- or pure β-phase, while the testing set incorporates patterns with intermediate phase volume fraction. In particular, we investigate how the architectures of the model influence prediction reliability and computational performance. Experimental results reveal that, with appropriate training, the convolutional neural network accurately detects intermediate phase volume fractions even trained with only pure-phase patterns, achieving a mean square error accuracy of 9.4×10-4. Graphical abstract: (Figure presented.).