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: —
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.
@article{ouyang2021synthetic,
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},
year={2021},
html={https://www.nature.com/articles/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.
@article{2020NM,
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},
year={2020},
html={https://www.nature.com/articles/s41563-020-00816-0#citeas}
}
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.
@article{2022Joule,
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},
journal={Joule},
year={2022},
html={}
}
DFT raw data available upon collaboration request.