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RESEARCH PAPER · Chemistry of Materials · 2023

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Nathan J. Szymanski, Zhengyan Lun, Jue Liu, Ethan Craig Self, Christopher J. Bartel, Jagjit Nanda, Bin Ouyang, Gerbrand Ceder

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Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function AnalysisOriginalUnravelling the Chemical and Structural Evolution of Mn and Ti in Disordered Rocksalt Oxyfluoride Cathode Materials Using Operando X-ray Absorption Spectroscopy12The Mechanism of Fluorine Doping for the Enhanced Lithium Storage Behavior in Cation‐Disordered Cathode Oxide32Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability10Direct Mapping of Fluorine in Cation Disordered Rocksalt Cathodes11Reaction mechanisms of NASICON-type Na4MnV(PO4)3/C as a cathode for sodium-ion batteries23Deciphering anomalous zinc ion storage in intermediate-state MnO 2 during layer-to-tunnel structural transition65Isovalent substitution modulates average and short-range structure in disordered rocksalt oxides6Resolving local ordering and structure in Mn x Ge 1− x Te alloys through thermodynamic ensembles of pair distribution functions1Exploring the Properties of Disordered Rocksalt Battery Cathode Materials by Advanced Characterization33Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification464D-STEM analysis of materials: Progress and Future2Manipulating disorder within cathodes of alkali-ion batteries72Disentangling competing driving forces in disordered crystalline materials using a mean-field approach0Cation order and disorder in cathode materials for Li-ion batteries7Design Principles for High‐Capacity, Long‐Life Cation‐Disordered Rocksalt Cathodes11Chelator optimization enabled defect engineering for cation disordered rocksalt cathodes via solution-based synthesis method7Cation disordered rocksalt cathode materials for high-energy lithium-ion batteries1Elucidating lithium-ion diffusion kinetics in cation-disordered rocksalt cathodes18Exploring a new synthesis route to lithium-excess disordered rock salt (DRX) cathode materials12Exploring the Crystallization of Lanthanum(III) and Neodymium(III) Hydroxides from Solution4Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries4Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries6Disordered Rocksalts as High‐Energy and Earth‐Abundant Li‐Ion Cathodes43Modeling Short‐Range Order in High‐Entropy Cation‐Disordered Rocksalt‐Type Cathodes12Combination of X-ray Absorption Spectroscopy and Atomistic Simulations Reveals Features of Correlated Disorder in Quartz-like Germanium Oxide0Specialized modeling, database, and AI for Li-ion and Na-ion battery materials1Elucidating ionic–electronic transport in cation-disordered rocksalt cathodes0Short‐Range Order and Li x TM 4− x Probability Maps for Disordered Rocksalt Cathodes0Exploring the Role of Compositional Space of Disordered Rock Salt Na-Ion Battery Cathodes1Neutron Scattering in Sodium‐Ion Battery Research: Progress and Prospects4A Study on Phase Prediction Methods Based on Wavelet Transform and Deep Learning by XRD Data0Effect of Fe/Ti Ratio on Atomic Structure of FeTi Alloys: Insights From Radial Distribution Function, Structure Factor, Density, and Local Structure Analysis via Molecular Dynamics0Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts0Disordered Rock-Salt Structures in Next-Generation Lithium–Ion Batteries: An Outlook from Cation Disorder to Electrochemical Design0Advances in Unraveling the Structure and Sodium‐Ion Storage Behaviors of Hard Carbons: From Basic to Extended Characterization Techniques0Lattice Distortion Regulates Na-Ion Percolation in High-Entropy Cation-Disordered Rocksalt Cathodes0Recent Progress in High‐Entropy Li‐Rich Cathodes for Advanced Lithium‐Ion Batteries0Chemical Characteristics Driving Formability in Li-Excess Disordered Rocksalt Cathodes0Impact of Fluorine Content on Structure, Redox, and Electrochemical Performance of Disordered Rock-Salt Li1.25Mn0.5+ y /2Nb0.25– y /2O2– y F y Electrode Materials0

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  1. Unravelling the Chemical and Structural Evolution of Mn and Ti in Disordered Rocksalt Oxyfluoride Cathode Materials Using Operando X-ray Absorption Spectroscopy

    Chemistry of Materials · 2023-10-19

    Yasaman Shirazi Moghadam, Yang Hu, Abdel El Kharbachi, Stéphanie Belin, Thomas Diemant, Jun Chen, Robert Alexander House, Peter George Bruce, Maximilian Fichtner

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  2. The Mechanism of Fluorine Doping for the Enhanced Lithium Storage Behavior in Cation‐Disordered Cathode Oxide

    Advanced Energy Materials · 2023-11-01

    Sichen Jiao, Yujian Sun, Junyang Wang, Dekai Shi, Yapei Li, Xiangkang Jiang, Fangwei Wang, Yuanpeng Zhang, Jue Liu, Xuelong Wang, Xiqian Yu, Hong Li, Liquan Chen, Xuejie Huang

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  3. Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability

    Frontiers in Nanotechnology · 2023-11-16

    Addis Fuhr, Bobby G. Sumpter, Panchapakesan Ganesh

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  4. Direct Mapping of Fluorine in Cation Disordered Rocksalt Cathodes

    ACS Energy Letters · 2023-11-30

    Krishna Prasad Koirala, Lin Jiang, Shripad Patil, Paolo Longo, Zhao Liu, Bert H. Freitag, Juri Barthel, Ethan Craig Self, Yingge Du, Lee Pullan, Ted Tessner, Leslie J. Allen, Wu Xu, Wei Tong, Jagjit Nanda, Chongmin Wang

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  5. Reaction mechanisms of NASICON-type Na4MnV(PO4)3/C as a cathode for sodium-ion batteries

    Electrochemistry Communications · 2023-12-17

    Dongxiao Wang, Na Su, Zhuo-Er Yu, Shigang Lu, Yingchun Lyu, Bingkun Guo

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  6. Deciphering anomalous zinc ion storage in intermediate-state MnO 2 during layer-to-tunnel structural transition

    Energy & Environmental Science · 2024-01-01

    Xiaohui Li, Dayin He, Qiancheng Zhou, Xing Wang Zhou, Zhouzhou Wang, Chenchen Wei, Yaran Shi, Xiaobo Hu, B. Huang, Ze Bin Yang, Xiao Han, Yue Lin, Ying Yu

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  7. Isovalent substitution modulates average and short-range structure in disordered rocksalt oxides

    Journal of Materials Chemistry A · 2024-01-01

    John D. Langhout, Elizabeth Gager, Talianna Ulloa, Shane Shepard, Juan C. Nino, Megan M. Butala

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  8. Resolving local ordering and structure in Mn x Ge 1− x Te alloys through thermodynamic ensembles of pair distribution functions

    Journal of Materials Chemistry C · 2024-01-01

    Vanessa Meschke, Andrew C. Novick, Jen Rogers, Claire E. Porter, Remco Chang, Thomas E. Proffen, Eric S. Toberer

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  9. Exploring the Properties of Disordered Rocksalt Battery Cathode Materials by Advanced Characterization

    Advanced Functional Materials · 2024-02-05

    Roujia Chen, Chu Lun Alex Leung, Chun Huang

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  10. Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification

    npj Computational Materials · 2024-02-28

    Nathan J. Szymanski, Sean Fu, Ellen Persson, Gerbrand Ceder

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  11. 4D-STEM analysis of materials: Progress and Future

    Ceramist · 2024-06-30

    Woonbae Sohn

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  12. Manipulating disorder within cathodes of alkali-ion batteries

    Nature Reviews Chemistry · 2024-07-02

    S.B. Kang, Suwon Lee, Hakwoo Lee, Yong‐Mook Kang

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  13. Disentangling competing driving forces in disordered crystalline materials using a mean-field approach

    Physical Review Materials · 2024-11-22

    Ella Schmidt, Arkadiy Simonov

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  14. Cation order and disorder in cathode materials for Li-ion batteries

    Next Materials · 2024-12-03

    Yue Zhou, Jiaqiang Huang, Biao Li

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  15. Design Principles for High‐Capacity, Long‐Life Cation‐Disordered Rocksalt Cathodes

    Advanced Functional Materials · 2024-12-15

    Fanjun Liu, He Jia, Hao Chen, Wei Yang, Runze Yu, Zhengyan Lun

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  16. Chelator optimization enabled defect engineering for cation disordered rocksalt cathodes via solution-based synthesis method

    Energy storage materials · 2024-12-28

    Hao Chen, Yuchen Zhang, Yongjian Zhao, Junhong Liao, He Jia, Runze Yu, Shendong Tan, Runjie Zhang, Tingzheng Hou, Xianhu Sun, Zhengyan Lun

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  17. Cation disordered rocksalt cathode materials for high-energy lithium-ion batteries

    Energy &amp Environment Nexus · 2025-01-01

    Tongen Lin, Fangfang Yuan, Yuan Wang, Matthew Simon Dargusch, Lianzhou Wang

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  18. Elucidating lithium-ion diffusion kinetics in cation-disordered rocksalt cathodes

    Energy & Environmental Science · 2025-01-01

    Byungwook Kang, Jonghun Park, Byunghoon Kim, Sung O Park, Jaekyun Yoo, Seungju Yu, Hyuk-Joon Kim, Jun‐Hyuk Song, Kisuk Kang

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  19. Exploring a new synthesis route to lithium-excess disordered rock salt (DRX) cathode materials

    Materials Advances · 2025-01-01

    Matthew S. Chambers, Tianyu Li, Zhilin Liang, Jong Kahk Keum, Kevin H. Stone, Raphaële J. Clément, Beth L. Armstrong, Ethan Craig Self

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  20. Exploring the Crystallization of Lanthanum(III) and Neodymium(III) Hydroxides from Solution

    Inorganic Chemistry · 2025-04-07

    Villads R. M. Nielsen, Olivia Aalling‐Frederiksen, Kirsten M. Ø. Jensen, Thomas Just Sørensen

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  21. Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries

    Angewandte Chemie International Edition · 2025-04-14

    Hakwoo Lee, Jihyun Kim, Suwon Lee, Maxim Avdeev, Wanli Yang, Yong‐Mook Kang

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  22. Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries

    Angewandte Chemie · 2025-04-14

    Hakwoo Lee, Jihyun Kim, Suwon Lee, Maxim Avdeev, Wanli Yang, Yong‐Mook Kang

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  23. Disordered Rocksalts as High‐Energy and Earth‐Abundant Li‐Ion Cathodes

    Advanced Materials · 2025-05-06

    Han‐Ming Hau, Tucker Holstun, Eunryeol Lee, Bernardine L. D. Rinkel, Tara Prasad Mishra, Max Markuson DiPrince, Rohith Srinivaas Mohanakrishnan, Ethan Craig Self, Kristin Aslaug Persson, Bryan D. McCloskey, Gerbrand Ceder

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  24. Modeling Short‐Range Order in High‐Entropy Cation‐Disordered Rocksalt‐Type Cathodes

    Advanced Energy Materials · 2025-06-06

    Junhong Liao, Hao Chen, Yaoshu Xie, Zihui Li, Shendong Tan, Shuyu Zhou, Lu Jiang, Xiang Zhang, Ming Liu, Yan‐Bing He, Feiyu Kang, Zhengyan Lun, Shixi Zhao, Tingzheng Hou

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  25. Combination of X-ray Absorption Spectroscopy and Atomistic Simulations Reveals Features of Correlated Disorder in Quartz-like Germanium Oxide

    The Journal of Physical Chemistry C · 2025-06-30

    Harshini Venkata Annadata, Chinnathambi Kamal, Biplab Ghosh

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  26. Specialized modeling, database, and AI for Li-ion and Na-ion battery materials

    MRS Communications · 2025-09-05

    Benjamin Cahill, Lin Wang, Bin Ouyang

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  27. Elucidating ionic–electronic transport in cation-disordered rocksalt cathodes

    Chemical Science · 2026-01-01

    Miaomiao Wang, Yuyang Zhang, Zhanhui Jia, Hao Shen, Wei Tang, Kai Chen

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  28. Short‐Range Order and Li x TM 4− x Probability Maps for Disordered Rocksalt Cathodes

    Small · 2026-03-11

    Tzu‐chen Liu, Steven B. Torrisi, Chris Wolverton

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  29. Exploring the Role of Compositional Space of Disordered Rock Salt Na-Ion Battery Cathodes

    ACS Energy Letters · 2026-03-24

    You Wang, John D. Watt, Madison King, Rui Liu, Dennis L. Nordlund, Dongchang Chen

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  30. Neutron Scattering in Sodium‐Ion Battery Research: Progress and Prospects

    Advanced Energy Materials · 2026-03-25

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  31. A Study on Phase Prediction Methods Based on Wavelet Transform and Deep Learning by XRD Data

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  32. Effect of Fe/Ti Ratio on Atomic Structure of FeTi Alloys: Insights From Radial Distribution Function, Structure Factor, Density, and Local Structure Analysis via Molecular Dynamics

    physica status solidi (b) · 2026-05-01

    Ridwan Ridwan, Rizal Arifin

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  33. Artificial Intelligence‐Assisted Design of High‐Entropy Oxide Catalysts

    Advanced Materials · 2026-07-28

    Ying He, Haiyang Cheng, Tong Zhou, Tao Sun, Qingju Liu, Tianwei He

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  34. Disordered Rock-Salt Structures in Next-Generation Lithium–Ion Batteries: An Outlook from Cation Disorder to Electrochemical Design

    Energy & Fuels · 2026-08-14

    Prachi Kumari, Rajen Kundu

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  35. Advances in Unraveling the Structure and Sodium‐Ion Storage Behaviors of Hard Carbons: From Basic to Extended Characterization Techniques

    Carbon Energy · 2026-09-08

    Jiechang Gao, Dongqi Zhang, Guanglei Qiu, Ye Han, Haijun Zhang, Yajie Liu, Zhixin Tai

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  36. Lattice Distortion Regulates Na-Ion Percolation in High-Entropy Cation-Disordered Rocksalt Cathodes

    ACS Energy Letters · 2026-09-24

    Zichang Zhang, Jiewei Cheng, Qiang Sun, Ram B. Gupta, Puru Jena

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  37. Recent Progress in High‐Entropy Li‐Rich Cathodes for Advanced Lithium‐Ion Batteries

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  38. Chemical Characteristics Driving Formability in Li-Excess Disordered Rocksalt Cathodes

    Chemistry of Materials · 2026-10-06

    John D. Langhout, Jennifer A. Perez, Adam A. Corrao, Joyce Kim, Nicole Vlahos, Jason Jaquith, Kyle Schipf, Ella B. Rigdon, Ayden B. Israel, Juan C. Nino, Daniel Olds, Megan M. Butala

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  39. Impact of Fluorine Content on Structure, Redox, and Electrochemical Performance of Disordered Rock-Salt Li1.25Mn0.5+ y /2Nb0.25– y /2O2– y F y Electrode Materials

    Chemistry of Materials · 2026-10-07

    Quentin Deville, Valérie Dillay, M. Benoit, Stéphanie Belin, Matthew R. Suchomel, Mathieu Duttine, François Weill, Marie Guignard, Dany Carlier

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