Modeling for New Materials and Systems

Wednesday, 1 June 2016: 08:30-12:30
Indigo 202 A (Hilton San Diego Bayfront)
Chairs:
Chris Wolverton and Maria K. Y. Chan
09:00
433
Doping Strategies to Enhance the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor
Z. Zhu, I. H. Chu, Z. Deng, and S. P. Ong (University of California, San Diego)
09:20
434
A New Approach to Distinguish Between Calendar Ageing and Cycling-Induced Ageing of Li-Ion Batteries
P. Notten, D. Li, D. Danilov (Eindhoven University of Technology), and Y. Yang (Xiamen University)
09:40
435
Deformation of Lithium Ion Battery Under Mechanical Loading
A. Kumar (Oak Ridge National Lab), S. Allu, S. Kalnaus, D. Lebrun-Grandie, S. Simunovic, J. A. Turner, and H. Wang (Oak Ridge National Laboratory)
10:20
Break
10:40
437
(Invited) Comparative First Principles Studies of Hybrid Li-Ion/Li-Oxygen Battery Materials
L. Li, A. Kinaci, and M. K. Y. Chan (Argonne National Laboratory)
11:10
438
Thermodynamic Database Development and Simulation of Novel Intermetallic Anode Materials for Improved Li-Ion Batteries
D. M. Cupid, D. Li, T. L. Reichmann (Karlsruhe Institute of Technology, IAM-AWP), S. Fuertauer, A. Beutl (University of Vienna, Inorg.Chemistry-Mater. Chemistry), H. J. Seifert (Karlsruhe Institute of Technology, IAM-AWP), and H. Flandorfer (University of Vienna, Inorg.Chemistry-Mater. Chemistry)
11:30
439
A Combined First-Principles and Experimental Investigation of the Li7P3S11 Superionic Conductor
I. H. Chu, H. Nguyen (University of California, San Diego), Y. C. Lin (NECCES at Univeristy of California, San Diego), Z. Wang, Z. Xu, S. Hy, Z. Deng (University of California, San Diego), S. Y. Meng (NECCES at University of California, San Diego), and S. P. Ong (University of California, San Diego)
11:50
440
Experimental Validation of Surface Coverage Model for Li-Air Battery
H. Yuan (University of California, Irvine) and Y. Wang (UCI)