data & code

Dataset and code available

Dr. Ouyang is interested in developing theory, model and simulation tools to understand the energy landscape of inorganic solids. \ The method/code/dataset developed by Dr. Ouyuang’s group includes:

MAX based Al-ion battery electrode dataset

We developed a computational dataset with 425 Ternary MAX materials that can potentially be intercalation host of Al-ion battery. Phase diagrams, diffusion barriers and other predicted electrochemical performance of these materials are available at Github.

  title={Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery},
  author={Wang, Lin and Wang, Jingyang and Ouyang, Bin},
  journal={Advanced Energy Materials, doi:10.1002/aenm.202302584},

NASICON ionic conductors dataset

A first principle phase diagram dataset that host 3881 NASICON compounds. As well as the machine learnt tolerance factor for NASICON stability. Ehull values available at Github. All DFT data for NASICONs are now available in Materials Project.

  title={Synthetic accessibility and stability rules of NASICONs},
  author={Ouyang, Bin and Wang, Jingyang and He, Tanjin and Bartel, Christopher J and Huo, Haoyan and Wang, Yan and Lacivita, Valentina and Kim, Haegyeom and Ceder, Gerbrand},
  journal={Nature Communications, doi:10.1038/s41467-021-26006-3},

DFT raw data available upon collaboration request.

High entropy disordered rocksalt (DRX) cathode materials dataset

A first principle phase diagram dataset that host 7965 high entropy DRX cathode materials.

  title={Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries},
  author={Zhengyan Lun, Bin Ouyang, Deok-Hwang Kwon, Yang Ha, Emily E. Foley, Tzu-Yang Huang, Zijian Cai, Hyunchul Kim, Mahalingam Balasubramanian, Yingzhi Sun, Jianping Huang, Yaosen Tian, Haegyeom Kim, Bryan D. McCloskey, Wanli Yang, Raphaële J. Clément, Huiwen Ji & Gerbrand Ceder},
  journal={Nature Materials, doi:10.1038/s41563-020-00816-0},

DFT raw data available upon collaboration request.

A cluster expansion model that leads to the design of zero strain cathode

A cluster expansion for predicting volumetric change of Li-V-Nb-O-F cathode. The cluster expansion model and DFT computed feature matrix available at Github.

  title={Design principles for zero-strain Li-ion cathodes},
  author={Xinye Zhao, Yaosen Tian, Zhengyan Lun, Zijian Cai, Tina Chen, Bin Ouyang and Gerbrand Ceder},

DFT raw data available upon collaboration request.