Created - JB On Fri, Sep 4, 2015 at 12:22 PM, Bair, Raymond A. <[email protected]> wrote:

This project also looks OK.

Suggest allocating 100K for FY15 on Blues, and telling them they will also need to submit a FY16 request.

Category: Physical Sciences

Subcategory: Materials Science

POC: Larry Curtiss

----------------------------------------- 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 9/4/15, 11:42 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

...

Hello,

A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee.

Applicant's name: Chris Wolverton Applicant's institution: ANL Applicant's division: Computing, Environment, and Life Sciences Project Name: CEES-II-Wolverton 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: Requested allocation: 500000 Q1: 0 Q2: 0 Q3: 0 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:

The requester has used undetermined amount hours of their initial startup project.

In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see:

https://wiki.lcrc.anl.gov/wiki/Processes/Categories

Once the Allocation committee has approved the project, please go to the Project Management page to create it:

https://accounts.lcrc.anl.gov/projects.php

Thank You, The LCRC Accounts System

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