Synthetic accessibility and phase diagrams for metastable materials.
The synthetic accessibility of a material is largely governed by the thermodynamics. In thermodynamics, to make a material synthetic accessibility is essentially putting the material in a convex hull set by certain state variables , i.e., the "synthesis conditions" . This is difficult to achieve from a bottom-up approach, which is trying different synthesis parameters. However, establishing the phase diagrams provide a top-down handle towards rationale synthesis process. In Bin's research, he has developed multiple theoretical phase diagrams for a variety of materials in both "typical" synthesis conditions where temperature, composition and pressure are the state variables and "atypical" synthesis conditions where some unusual state variables such as strain, electron doping, substrate et. al.
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Representative publications
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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.
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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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B. Ouyang*, P. Ou, J. Song*, Controllable Phase Stabilities in Transition Metal Dichalcogenides through Curvature Engineering: First‐Principles Calculations and Continuum Prediction, Advanced Theory and Simulations, 2018.
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B Ouyang*, S Xiong*, Z Yang, Y Jing, Y Wang, MoS2 Heterostructure with Tunable Phase Stability: Strain Induced Interlayer Covalent Bond Formation, Nanoscale, 2017.
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B. Ouyang, Z. Mi, J. Song*, Bandgap Transition of 2H Transition Metal Dichalcogenides: Predictive Tuning via Inherent Interface Coupling and Strain, Journal of Physical Chemistry C, 2016.
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B. Ouyang, P. Ou, Y. Wang, Z. Mi, J. Song*, Phase Engineering of MoS2 through GaN/AlN Substrate Coupling and Electron Doping, Physical Chemistry Chemical Physics, 2016.
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B. Ouyang, G. Lan, Y. Guo, Z. Mi, J. Song*, Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation, Applied Physics Letters, 2015.