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1.Á¦ ¸ñ : Understanding The Phase Transformation of the Layered LixMnO3 (0 ≤ x ≤ 2) from First-Principles Calculations
2.¿¬ »ç : Eunseok Lee (University of Alabama in Huntsville)
3.ÀÏ ½Ã : 2015³â 5¿ù 12ÀÏ (È), 17:00~18:00
4.Àå ¼Ò : ¼¿ï´ëÇÐ±³ 301µ¿ 1420È£
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First-principles calculation has been shown to successfully understand the material behaviors at atomic scales and is increasingly expanding the capability through combination with high-throughput computation and data science techniques. In this talk, I will present one of my recent work on the LixMnO3. Although the Li2MnO3 is believed to play an important role in the Li-rich composite materials, promising candidates of Li-ion battery cathode, the material behaviors of the Li2MnO3 have been rarely explained. In particular, the phase transformation of the Li2MnO3 from its layered structure to the spinel-like structure is an urgent issue to be addressed before the commercialization of the Li-rich composite cathode materials. The phase transformation mechanism will be investigated from density functional theory calculations and statistical mechanics approach. Furthermore, based on the revealed mechanism, I will propose the phase transformation can be prevented by doping to Li and Mn. High-throughput screening approach, which is a new trend in the computational materials science, to search for optimal dopants will be introduced briefly
6. ¾à ·Â :
Dr. Eunseok Lee is currently an Assistant Professor of Mechanical and Aerospace Engineering at the University of Alabama in Huntsville. He was a Chemist Postdoctoral Fellow at Lawrence Berkeley National Laboratory (supervisor: Dr. Kristin A. Persson) and a senior researcher at Computational Modeling Consultants, Inc. (supervisor: Prof. Gerbrand Ceder at MIT). He received his Ph.D. in Mechanical Engineering with minor in Physics from Stanford University (advisors: Prof. Wei Cai and Prof. Friedrich B. Prinz) and B.S. in Mechanical Engineering from Seoul National University. He has participated in several scientific programs funded by federal agencies: Batteries for Advanced Transportation Technologies (BATT), Energy Frontier Research Centers (EFRC) at Stanford, and Scientific Discovery through Advanced Computing (SciDAC). He has also collaborated with many industrial partners: GM research center, P&G, Envia Systems, Samsung, and Honda.
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