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Structural descriptors of transport properties in solid-state materials

Material scientists are always looking for a top-down design pattern for optimizing materials properties. In additional to chemistry, the most relevant and important factors that influence materials properties are structures. Not only the long range order but also the short range order would have significant impact on the electron, phonon and mass transport of solid-state materials. In this part of my research, I am devoted to understand how different forms of atomic ordering would influence the materials' ability to conduct electron, heat and mass flow.

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, 2020.

  • 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. Chen, Y. Jing, T. Wei, S. Xiong,* D. Donadio, Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering, Journal of Materiomics, 2018.

  • 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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