Computation 3

Wednesday, October 30, 2013: 08:30-12:00
Sutter Room, Tower 3, 6th Floor (Hilton San Francisco Union Square)
Chairs:
Shyue Ping Ong and Long-Qing Chen
08:30
575
Phase transformation kinetics and morphology in LiFePO4
Gerbrand Ceder, Ph.D, Massachusetts Institute of Technology; Aziz Abdellahi, Massachusetts Institute of Technology; Oncu Akyildiz, University of Michigan; Rahul Malik, Massachusetts Institute of Technology; Katsuyo Thornton, University of Michigan
09:00
576
Effect of Rb and Ta Doping On the Ionic Conductivity and Stability of the Garnet Li7+2x-Y(La3-xRbx)(Zr2-yTay)O12 (0≤x≤0.375, 0≤y≤1) Superionic Conductor – a First Principles Investigation
Lincoln J. Miara, PhD, Samsung Electronics; Shyue Ping Ong, Massachusetts Institute of Technology; Yifei Mo, PhD, Massachusetts Institute of Technology; William Davidson Richards, Massachusetts Institute of Technology; Youngsin Park, PhD, Samsung Electronics; Jae-Myung Lee, PhD, Samsung Electronics; Hyo Sug Lee, PhD, Samsung Electronics; Gerbrand Ceder, Ph.D, Massachusetts Institute of Technology
09:20
577
Ab Initio Molecular Dynamics Study of Garnet-Type Li7-XLa3Zr2-XTaxO12 (0≤x≤2)
Randy Jalem, Nagoya Institute of Technology; Masanobu Nakayama, Nagoya Institute of Technology; Toshihiro Kasuga, Nagoya Institute of Technology; Kiyoshi Kanamura, Tokyo Metropolitan University
09:40
578
Computational Investigation and Design of Solid Lithium-Ion Electrolytes Based On the Li10GeP2S12 Superionic Conductor
Shyue Ping Ong, Massachusetts Institute of Technology; Yifei Mo, PhD, Massachusetts Institute of Technology; William Davidson Richards, Massachusetts Institute of Technology; Lincoln J. Miara, PhD, Samsung Electronics; Hyo Sug Lee, PhD, Samsung Electronics; Gerbrand Ceder, Ph.D, Massachusetts Institute of Technology
10:00
Break
10:20
579
Phase-Field Modeling of Li Deposits Growth in Li-Ion Batteries
Linyun Liang, The Pennsylvania State University; Yue Qi, General Motors R&D Center; Stephen J Harris, General Motors R&D Center; Long-Qing Chen, The Pennsylvania State University
10:40
580
Mechanistic Study in Delithiations of Sulfur-Substituted Li2FeSiO4 By First-Principles Calculations
Ying Zhang, Xiamen University; Xuan Cheng, Xiamen University; Yunsong Li, Xiamen University
11:00
581
Dilute Mixing Thermodynamics in LixMA1-YMByPO4 (M=Mn,Fe,Ni) From First Principles Calculations
David Snydacker, Northwestern University; Chris Wolverton, Materials Science and Engineering Department, Northwestern University
11:20
582
Elastic-Strain Effects On the Phase Separation in LiFePO4 / FePO4 System
Tetsu Ichitsubo, Ph. D., Kyoto University; Takayuki Doi, Doshisha University; Shunsuke Yagi, Ph. D., Osaka Prefecture University; Tomoya Kawaguchi, M. Eng, Kyoto University; Eiichiro Matsubara, Ph. D., Kyoto University
11:40
583
Modeling Binder-Free and Carbon-Free High Energy Density LiCoO2 Electrodes for Rechargeable Lithium Batteries
Corie Lynn Cobb, Ph.D., PARC, A Xerox Company; Chang-Jun Bae, Ph.D., PARC, a Xerox Company
See more of: B4: Computational Science of Battery Materials
See more of: Batteries, Fuel Cells, and Energy Conversion
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