作者
Hongyang Dong, Keith T Butler, Dorota Matras, Stephen WT Price, Yaroslav Odarchenko, Rahul Khatry, Andrew Thompson, Vesna Middelkoop, Simon DM Jacques, Andrew M Beale, Antonis Vamvakeros
发表日期
2021/5/21
期刊
NPJ Computational Materials
卷号
7
期号
1
页码范围
74
出版商
Nature Publishing Group UK
简介
We present Parameter Quantification Network (PQ-Net), a regression deep convolutional neural network providing quantitative analysis of powder X-ray diffraction patterns from multi-phase systems. The network is tested against simulated and experimental datasets of increasing complexity with the last one being an X-ray diffraction computed tomography dataset of a multi-phase Ni-Pd/CeO2-ZrO2/Al2O3 catalytic material system consisting of ca. 20,000 diffraction patterns. It is shown that the network predicts accurate scale factor, lattice parameter and crystallite size maps for all phases, which are comparable to those obtained through full profile analysis using the Rietveld method, also providing a reliable uncertainty measure on the results. The main advantage of PQ-Net is its ability to yield these results orders of magnitude faster showing its potential as a tool for real-time diffraction data analysis during in situ …
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