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Cluster expansions of multicomponent ionic materials: Formalism and methodology

Luis Barroso-Luque*, Peichen Zhong, Julia H. Yang, Fengyu Xie, Tina Chen, Bin Ouyang, and Gerbrand Ceder†

  • Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

  • *lbluque@berkeley.edu
  • †gceder@berkeley.edu

Bridging calculated charges and formal oxidation state of manganese oxides: a DFT/DFT+U study

Julie-Ann Hoffman, Enrico Sireci, Thobani Gambu, Dmitry I. Sharapa, Felix Studt, and Eric van Steen

Phys. Chem. Chem. Phys. 28 17025 (2026)

Filling faults and vacancy swap occupation in half-Heusler compounds

Shen Han, Zhongkang Han, Yangjian Lin, Ting Lin, Tianqi Deng, Chenguang Fu, Xiaojuan Hu, Fu Lv, Qizhu Li, Ziheng Gao, Haonan Sheng, Yi Huang, Mengzhao Chen, Pengfei Nan, Yuhui Huang, Binghui Ge, Lin Gu, G Jeffrey Snyder, and Tiejun Zhu

National Science Review 13 nwag458 (2026)

Universal framework for efficient estimation of stability in multi-principal element alloys

Lin Wang, Bo Shen, Zheng-Da He, Zihao Ye, Yan Zeng, Chad A. Mirkin, and Bin Ouyang

Nat Commun 17 3093 (2026)

Path entropy-driven design of solid-state electrolytes

Qiye Guan, Kaiyang Wang, Jingjie Yeo, and Yongqing Cai

Nat Commun 17 4736 (2026)

Prediction of doped silicon phases for enhanced lithium-ion battery anodes: Exploring the superior potential of C, N, and F doping

Samson Singo, Katlego Phoshoko, Tshidi Mogashoa, Phuti Ngoepe, and Raesibe Ledwaba

Materials Today Communications 55 115829 (2026)

High-entropy oxide anodes for lithium-ion batteries: Multi-element synergy-driven structural engineering and electrochemical breakthroughs

Yiran Li, Xiangyu She, Shi Xiang, Xiaoyun Xu, Ciren Wang, Zhijun Lai, Zhenyu Gong, and Fuqin Zhang

Journal of Power Sources 696 241532 (2026)

Thermodynamic accessibility of Li–Mn–Ti–O cation disordered rock-salt phases

Ronald L. Kam, Shilong Wang, and Gerbrand Ceder

J. Mater. Chem. A 14 34773 (2026)

Atomistic modeling of chemical disorder in materials: bridging conventional methods and AI-assisted approaches

Jiayu Peng and Peichen Zhong

Digital Discovery (2026)

Entropy in materials design: modelling entropic stabilisation of crystalline materials

Kasper Tolborg

CrystEngComm 28 4267 (2026)

Diffusion-Limited Solid-State Synthesis Selectivity in the Presence of Oxidation/Reduction Processes

Vir Karan and Kristin A. Persson

Chemistry of Materials (2026)

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

Suyue Yuan, Stephen E. Weitzner, Wonseok Jeong, Shenli Zhang, Bo Wang, Longsheng Feng, Jonas L. Kaufman, Kwangnam Kim, Yue Qi, and Liwen F. Wan

Chem. Rev. 126 80 (2026)

Effect of Ag on the precipitation stability in Al-Mg-Si-Ag alloy: First-principles calculations, Calphad modeling and experimental validation

Wei Shao, Witold Chrominski, Mark Fedorov, Michał Kanios, Chenying Shi, Javier LLorca, and Jan S. Wróbel

Acta Materialia 304 121754 (2026)

Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials

Peichen Zhong, Bowen Deng, Shashwat Anand, Tara Mishra, and Gerbrand Ceder

Phys. Rev. Materials 9 105404 (2025)

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Yann L. Müller and Anirudh Raju Natarajan

npj Comput Mater 11 60 (2025)

Systematic softening in universal machine learning interatomic potentials

Bowen Deng, Yunyeong Choi, Peichen Zhong, Janosh Riebesell, Shashwat Anand, Zhuohan Li, KyuJung Jun, Kristin A. Persson, and Gerbrand Ceder

npj Comput Mater 11 9 (2025)

Theoretical study of configurational disorder effects on magnetic structure and electronic properties of mixed-metal Ruddlesden-Popper oxide LaSrCo1/2Fe1/2O4

Dina I. Fazlizhanova and Sergey V. Levchenko

Next Materials 9 101089 (2025)

Periodic one-dimensional subsurface channels induced by ordered oxygen vacancies on CeO2 (110)

Guanxing Li, Xiaojuan Hu, Chen Zou, Songda Li, Zhong-Kang Han, Wentao Yuan, Ze Zhang, and Yong Wang

Nat Commun 16 5661 (2025)

Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion

Yujing Zhang, Zhong-Kang Han, Beien Zhu, Xiaojuan Hu, Maria Troppenz, Santiago Rigamonti, Hui Li, Claudia Draxl, M. Verónica Ganduglia-Pirovano, and Yi Gao

Nanoscale 17 4531 (2025)

Oxygen Dimerization-Driven Cation Migration Induces Voltage Hysteresis in Disordered Rocksalt Cathodes

Byunghoon Kim, Peichen Zhong, Yunyeong Choi, Shashwat Anand, Han-Ming Hau, Bowen Deng, and Gerbrand Ceder

J. Am. Chem. Soc. 147 223 (2025)

General Model for d-Center Prediction in Multi-Principal-Element Alloys

Lin Wang, Yizhan Zhang, Kayla James, and Bin Ouyang

J. Am. Chem. Soc. 147 22944 (2025)

Vacancy patterns in nitride precipitates and implication to hydrogen trapping and diffusion in high strength steels

Ziqi Cui, Xiaohan Bie, and Jun Song

Computational Materials Science 248 113617 (2025)

Fast ionic conductivity by thermal treatment with ultralow electronic transport in solid-state electrolyte Na3YCl6

Tae-Il Ri, Suk-Gyong Hwang, Jin-Song Kim, Kum-Chol Ri, and Chol-Jun Yu

Applied Physics Letters 127 141902 (2025)

Tunable Vacancy Order and Emergent Functionalities in Half‐Heusler Crystals

Ziheng Gao, Zhongkang Han, Yue Zhang, Chenguang Fu, Kaiyang Xia, Yujing Zhang, Mingyuan Piao, Mengzhao Chen, Shen Han, Airan Li, Xiaojuan Hu, Pengfei Nan, Jiawei Zhang, Xuezhang Xiao, Binghui Ge, and Tiejun Zhu

Advanced Materials 37 2418520 (2025)

Screening and Development of Sacrificial Cathode Additives for Lithium‐Ion Batteries

Haegyeom Kim, KyuJung Jun, Nathan Szymanski, Venkata Sai Avvaru, Zijian Cai, Matthew Crafton, Gi‐Hyeok Lee, Stephen E. Trask, Finn Babbe, Young‐Woon Byeon, Peichen Zhong, Donghun Lee, Byungchun Park, Wangmo Jung, Bryan D. McCloskey, and Wanli Yang

Advanced Energy Materials 15 2403946 (2025)

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

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, and Tingzheng Hou

Advanced Energy Materials 15 2501857 (2025)

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