Hello, A change in allocation has been requested: Requester: wolverto (Chris Wolverton) Project: CEES-II-Wolverton Title: DFT Computation of Hybrid and Li-ion Battery Materials Description: 1. Thermodynamics studies including electronic structure calculations, phase transformation calculations for new Li-ion and hybrid Li-ion/Li-O2 battery chemistries. 2. Kinetics studies including defect formation energy calculations, ab-initio molecular dynamics, nudged elastic band calculations and kinetic Monte Carlo simulations for Li/O transport in hybrid materials including Li-Fe-O and Li-Mn-O. 3. New high-throughput DFT discovery of novel hybrid Metal-ion/Metal-O2 battery chemistries, novel battery anode/cathode materials. 4. Structure predictions of new phases observed in the charging/discharging of transition metal oxides. Computational methods employed will largely be DFT-based, multiprocessor jobs. Current: undetermined amount Justification: Our group has considerable experience with high-throughput DFT computation, and have demonstrated this in the Open Quantum Materials Database (OQMD). OQMD is available online at oqmd.org, and consists of a database of >300,000 DFT calculations of known and hypothetical inorganic materials. Requested: 345000 A specific reason has been given: An additional allocation is requested to complete the first-principle study of the Fe migration mechanism during the delithiation of the hybrid Li-ion/Li-O2 material: Li5FeO4. The first phase of this study which focuses on the Fe migration barrier evolution on Li removal has been accomplished using computational resources from LCRC. The next phase will mainly aim at the Fe migration barrier evolution on both Li and O removals. Thermodynamic and kinetic calculations will be done for all the configurations of each step in the Li/O removal. The estimated CPU hours needed would be 10(step number)X5(configuration number)X(192X24(kinetic calculations: Nudged Elastic Band method)+96*24(thermodynamic calculations))=345,000 CPU hours. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System