Dear Chris, While your CEES-II-Wolverton project was started in FY2015, we did not receive a FY16 request before the Allocations Committee meeting on Monday. The Committee assumed you wanted to continue, but did not know how much time you wanted. So they approved 500K core-hours for FY2016. That means that you will have access to 250K core-hours starting October 1, and another 250K April 1. We need to go back to the committee to increase your allocation. How long do you expect the first 250K to last? Regards, Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 9/29/15, 12:00 PM, "[email protected]" <[email protected]> wrote:

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