WPEM Project

WPEM specializes in elucidating intricate crystal structures and untangling heavily overlapping Bragg peaks in mixed X-rays and polycrystalline powder diffraction. Our endeavors have yielded noteworthy research outcomes, including the precise detection of subtle structural differences, such as the α phase and α’ phase of Ti-Ni alloy, the differentiation of amorphous and crystalline contributions in Polybutene, the investigation of complex solid solution structures, and the computation of scattering information within organized processes.

We are open to extensive collaborations and offer support in X-ray diffraction pattern refinement. For inquiries or assistance, please contact us at bcao686@connect.hkust-gz.edu.cn (Dr. CAO Bin). Homepage: bin-cao

📝 Applications

arXiv 2024
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SimXRD-4M: Big Simulated X-ray Diffraction Data Accelerate the Crystalline Symmetry Classification

Bin Cao, Yang Liu, Zinan Zheng, Ruifeng Tan, Jia Li, Tong-yi Zhang

Database & Benchmark

  • In this work, a large open-source dataset of powder XRD patterns designed for symmetry identification. 21 existing ML models are assessed, summarizing the XRD sequence data characteristics, and providing suggestions for the further development of ML models best suited for analyzing XRD patterns.
IUCrJ 2024
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Crystallographic Phase Identifier of a Convolutional Self-Attention Neural Network (CPICANN) on Powder Diffraction Patterns

Shouyang Zhang, Bin Cao (co-first), Tianhao Su, Yue Wu, Zhenjie Feng, Jie Xiong, Tong-Yi Zhang

Phase

  • In this work, we developed a machine learning phase identifier that achieved excellent performance within a relatively small scope.
Chem Eng J 2024
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A Li-rich Layered Oxide Cathode with Remarkable Capacity and Prolonged Cycle Life

Tongxing Lei, Bin Cao, Wenbo Fu, Xiuling Shi, Zhiyu Ding, Qi Zhang, Junwei Wu, Kaikai Li, Tong-Yi Zhang

Structure

  • In this work, WPEM successfully derived the phase composition in the Li-rich layered oxide cathode and calculated the relative fraction and lattice constants.
M&D 2024
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Active Learning Accelerates the Discovery of High Strength and High Ductility Lead-Free Solder Alloys

B Cao, T Su, S Yu, T Li, T Zhang, Z Dong, TY Zhang

Phase

  • In this work, WPEM identified four main phases formed during the alloying process in SAC solder.
JMRT 2024
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Machine Learning-Assisted Composition Design of W-Free Co-Based Superalloys with High γ′-Solvus Temperature and Low Density

Linlin Sun, Bin Cao, Qingshuang Ma, Qiuzhi Gao, Jiahao Luo, Minglong Gong, Jing Bai, Huijun Li

Phase

  • In this work, WPEM discriminated the general differences between gamma and gamma prime phases and calculated the mismatch degree.
Nano Energy 2023
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Orthorhombic (Ru, Mn)2O3: A Superior Electrocatalyst for Acidic Oxygen Evolution Reaction

Yin Qin, Bin Cao, Xiao-Ye Zhou, Zhuorui Xiao, Hanxiang Zhou, Zhenyi Zhao, Yibo Weng, Jianshuai Lv, Yang Liu, Yan-Bing He, Feiyu Kang, Kaikai Li, Tong-Yi Zhang

Structures

  • In this work, WPEM solved the solid solution structures and deciphered the phase composition of (Ru, Mn)2O3.
Materials 2023
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Fabricated High-Strength, Low-Elastic Modulus Biomedical Ti-24Nb-4Zr-8Sn Alloy via Powder Metallurgy

Guo, A.X.Y., Cao, B., Wang, Z., Ma, X., Cao, S.C.

Phase

  • In this work, WPEM quantitatively distinguished the composition and proportion of phases in the Ti-24Nb-4Zr-8Sn alloy.