Granted 150K for Fusion and sent note to PI - JB On Fri, Jul 31, 2015 at 3:58 PM, [email protected] <[email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: iddir (hakim iddir) Project: MBM_CEES2 Title: Modeling Battery Materials CEES2 Description: In this work we will investigate the particles shape for non-stoichiometric as well as with dopants. We will perform theoretical work based on density functional theory using “VASP”, to simulate the equilibrium particle shapes of non-stoichiometric and doped LiMn2O4 particles, with the goal being an optimized particle shape that will provide both stability and good rate capability. Total energy calculations will be performed for different LiMn2O4 stoichiometries and compositions, in which Mn will be substituted with other candidate transition metals such as Ni, Mo, and Ti. This will require total energy calculations of surfaces (slab geometry) as well as corresponding bulk compositions. A second focus will be on investigation of the effect of the support and hence the interface/strain of epitaxial thin films of LiMn2O4 grown on single crystals, such as SrTiO3 and MgO for three crystallographic orientations (111) (100) and (110). Here we will focus on the interplay between Jahn-Teller distortion, Mn dissolution and Strain.

Current: undetermined amount Justification:

Requested: 200000

A specific reason has been given: The systems investigated in this project seem to show some instabilities with respect to the magnetization of the elements such Mn, Co and Ni. I am currently investigating a new approach in getting the lowest electronic ground state of these compounds, using the U-ramping method (DFT+U). With this technique a calculation that used to require a converged state with a specific U value, followed by single point calculation with no spin and with spin, now would require several calculations with U going from 0 to the desired U terminal value with small increments. Hence making these calculations more costly. The AIMD simulations are very demanding and the structures under investigation are still not converged.

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

Thank You, The LCRC Accounts System