Computation 1

Tuesday, October 29, 2013: 08:25-12:10
Sutter Room, Tower 3, 6th Floor (Hilton San Francisco Union Square)
Chairs:
Kristin Persson and Shirley Meng
08:25
Welcoming Remarks
08:30
555
Atomic-Level Characterization of Interfaces in LiCoO2
Craig Andrew James Fisher, DPhil, Japan Fine Ceramics Center; Shijian Zheng, PhD, Japan Fine Ceramics Center; Akihide Kuwabara, PhD, Japan Fine Ceramics Center; Hiroki Moriwake, PhD, Japan Fine Ceramics Center; Yumi H. Ikuhara, PhD, Japan Fine Ceramics Center; Hideki Oki, PhD, Toyota Motor Corporation; Yuichi Ikuhara, PhD, Japan Fine Ceramics Center
09:00
556
Thermodynamic Theory and Simulation of Transport and Intercalation of Solvated Ions in Li Ion Batteries
Arnulf Latz, German Aerospace Centre (DLR), Institute of Technical Thermodynamics; Jochen Zausch, Fraunhofer Institute for Industrial Mathematics, Kaiserslautern, Germany
09:20
557
Lithium Segregation Induced Structure and Strength Change At Amorphous-Si/Cu Interface
Maria E. Stournara, Brown University; Xingcheng Xiao, General Motors R&D Center; Yue Qi, General Motors R&D Center; Priya Johari, Shiv Nadar University; Peng Lu, General Motors R&D Center; Brian W. Sheldon, Brown University; Huajian Gao, Brown University; Vivek B. Shenoy, PhD, UPenn
09:40
Break
10:00
558
Comparison of Phase Stability in Layered NaCrO2 and LiCrO2 Oxides By First-Principles DFT Calculations
Hiromasa Shiiba, Nagoya Institute of Technology; Shota Hotta, Nagoya Institute of Technology; Tomoaki Nakamura, Nagoya Institute of Technology; Suguru Chizawa, Nagoya Institute of Technology; Masanobu Nakayama, Unit of Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University; Naoaki Yabuuchi, Unit of Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University; Shinichi Komaba, Unit of Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University
10:20
559
Computational Modeling of the Layer-Spinel Interface Properties for Cathode Materials in Lithium Ion Batteries
Danna Qian, University of California, San Diego; Shirley Meng, University of California San Diego
10:40
560
First-Principles Calculations Study On the Electrochemical Activity and Structural Stability of the Li2MnO3
Eunseok Lee, Lawrence Berkeley National Laboratory; Kristin Persson, Lawrence Berkeley National Laboratory
11:00
561
Combining First Principles Computation and Advanced Characterization to Understand Disorder and Interfaces in Batteries
Maria K. Y. Chan, PhD, Nanoscience and Technology Division, Argonne National Laboratory
11:30
562
First-Principles Study On Doping and Defect Chemistry in LiCoO2
Yukinori Koyama, Office of Society-Academia Collaboration for Innovation, Kyoto University; Hajime Arai, Office of Society-Academia Collaboration for Innovation, Kyoto University; Isao Tanaka, Department of Materials Science and Engineering, Kyoto University; Yoshiharu Uchimoto, Graduate School of Human and Environmental Studies, Kyoto University; Zempachi Ogumi, Office of Society-Academia Collaboration for Innovation, Kyoto University
11:50
563
First Principles Modeling of the Interface Between a Solid State Lithium Thiophosphate Electrolyte and a Lithium Metal Anode
Natalie A. W. Holzwarth, Department of Physics, Wake Forest University; Nicholas D. Lepley, Department of Physics, Wake Forest University