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: 240000 A specific reason has been given: Ab-initio molecular dynamics simulations of LiMn2O4 (111) (LMO) surface reconstruction search and LiNi0.5Mn1.5O4 surface relaxations turned out to be computationally very demanding. The reconstruction of LiMn2O4, did not converge appropriately to a symmetric configuration. I am trying new settings to reach for a new lower energy state. Similar issues will be expected for doped LMO. I am also planning to investigate the interaction between LMO(111) and LNMO with the electrolytes. I would like to request the additional allocation to be able to continue this project. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System