50k Granted for Q2. JB On Tue, Mar 15, 2016 at 3:35 PM, [email protected] <[email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: iddir (hakim iddir) Project: HEHV_modeling Title: Atomic Scale Modeling of Cathode Materials Description: Evaluate the phase composition and atomic order in pristine NMC532, NMC622, and NMC811. Determine low energy surfaces of NMC333. Use NMC333 low energy surfaces as model systems to investigate the interaction with the electrolyte, the effect of surface coatings and electrolyte additives. Investigate the effect of increased Ni content on the stability of the low energy surfaces and their interactions with the electrolyte. Evaluate the phase composition and atomic order in pristine LiNi1-xCoxO2 using Cluster Expansion (CE) and Monte Carlo (MC) techniques (work in collaboration with Roy Benedek (ANL)).

AIMD simulations will be performed (at different states of charge) to explore possible structural transformations that would result from electrochemical cycling.

Current: undetermined amount Justification: Ab-initio MD and DFT were already optimized on Fusion and Blues.

Requested: 500000

A specific reason has been given: We have determined few low energy surfaces at the GGA+U level. Tests using hybrid functionals are needed to acertain the results. The calculations with these hybrid functionals such as HSE are very expensive. The interaction of electrolyte molecules and additives with the NMC surfaces are computationally extremely demanding given the large supercells needed to accommodate the NMC surfaces and the relatively large additive molecules, without running into image-image interaction. Several initial configurations of the molecule/surface are needed to determine the lowest energy state. A new postdoc will be working on this project, and will also investigate the specific configurations and test several hypothesis to determine the plausible reaction paths, and mechanisms when necessary.

This needs to be approved and the final allocation amount decided upon.

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