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High-throughput computing, data mining and machine learning

The development of automated materials discovery is driven by the vast demand of ireasonable material candidate over millions of potential candidates. In relatively smaller compositional or configurational space, we can perform a few thousands calculations to get an overview of how materials behaves. However, for relatively large space, brutal force simulation would also be exhausting. In this case, we have to learn from the limited dataset from smaller compositional and configurational space with the tools from physics, data mining or machine learning. In this part of my research, the aim is to develop new techniques that can accelerate computational materials discovery as well as computational identify new materials with interesting properties.

Representative Publications

  • B. Ouyang, Y. Wang, Y. Sun, G. Ceder*, Computational investigation of halogen-substituted Na argyrodites as solid-state superionic conductors, Chemistry of Materials, 2020.

  • B. Ouyang†, N. Artrith†, Z. Lun†, Z. Jadidi, D. A. Kitchaev, H. Ji, A. Urban, G. Ceder*, Effect of Fluorination on Lithium Transport and Short-Range Order in Disordered-Rocksalt-Type Lithium-Ion Battery Cathodes, Advanced Energy Materials, 2020.

  • Z. Lun†, B. Ouyang†, Z. Cai, R. J. Clément, D. Kwon, J. Huang, J. K. Papp, M. Balasubramanian, Y. Tian, B. D. McCloskey, H. Ji, H. Kim, D. A. Kitchaev, G. Ceder*, Design principles for high-capacity Mn-based cation disordered rocksalt cathodes, Chem, 2019.

  • B. Ouyang, T. Chakraborty, N. Kim, N. H. Perry, T. Mueller, N. R. Aluru, and Elif Ertekin, A Cluster Expansion Framework for the Sr(Ti1-xFex)O3-x/2 (0 < x < 1) Mixed Ionic Electronic Conductor: Properties based on Realistic Configurations, Chemistry of Materials, 2019.

  • Z. Lun, B. Ouyang, D. A. Kitchaev, R. J. Clément, J. K. Papp, M. Balasubramanian, Y. Tian, T. Lei, T. Shi, B. D. McCloskey, J. Lee,* and G. Ceder*, Improved Cycling Performance of Li-Excess Cation-Disordered Cathode Materials upon Fluorine Substitution, Advanced Energy Materials, 2019.

  • B. Ouyang*, S. Xiong, Y Jing*, Tunable phase stability and contact resistance of monolayer transition metal dichalcogenides contacts with metal, npj 2D Materials and Applications, 2018.

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