Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Chris Wolverton Project Name: CEES-II-Wolverton Division: Computing, Environment, and Life Sciences Project title: DFT Computation of Hybrid and Li-ion Battery Materials Associated funding: CEES-II EFRC Other Systems: Science: Recent experiments have shown that lithium and oxygen can be electrochemically removed from Li5FeO4 (5Li2O·Fe2O3) and re-accommodated during discharge, creating the possibility of its use as a high-capacity electrode in a hybrid Li-ion/Li–O2 electrochemical cell. Taking this novel chemistry as a model, we use density functional theory (DFT) within a high-throughput framework to screen for analogous reactions in other materials. We also are interested in determining the mass tranport kinetics of the phase transformations in these materials. Project 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. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 2000000 Q1: 500000 Q2: 500000 Q3: 500000 Q4: 500000 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. Storage requirements: Thank You, The LCRC Accounts System