Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM Title: Modeling Battery Materials (MBM) Description: As indicated in our LCRC Fusion annual report (2013) for the MBM project, extensive Density Functional Theory (DFT) and Ab-Initio Molecular Dynamics (AIMD) calculations on both metallic and semiconducting SWCNTs have been performed. We investigated the binding of CO, OH to Pt(100) strained oxide nanofacets. We initiated studies of Mn and Mn2+ diffusion through di-vacancies (DV) in graphene as well as in crystalline Li2CO3 to determine the migration path and the overall potential energy profile. Li and Li+ diffusion through defects sites in graphene, work already in progress, which requires further investigation in relation to system size, and comparison to Mn/Mn2+ diffusion studies. We have also started a new project within the MBM on layered-layered composites cathode materials, where the end goal is to understand and perhaps design new materials that would suppress the voltage fade problem encountered with the utilization of the current composites in Li-ion batteries. In this project we will investigate the stability of several hexavalent dopant candidates and their migration in both Li2MnO3 and LiMO2 phases of the composite, in the presence of Li and O vacancies. The preliminary diffusion studies of Co and Mn show that the Nudged Elastic Band (NEB) method does not always capture the physics behind the migration, such as the disproportionation observed with Co vacancy migration. Constrained migration calculations will be necessary to capture the disproportionation effect during the migration of the transition metal. A total of about 600000 core hours would be needed to complete this project. Current: undetermined amount Justification: Mn and Mn2+ diffusion in Li2CO3 and DV in graphene will require about 200000 hours. We will use both the NEB and the constrained methods to determine the migration barriers. Several calculations will be required to investigate the effect of charge and spin during the migration. Supercells with 192 atoms (1 Li layer, 1 TM layer and 2 O layers) will be used for the doping studies, and migration studies of M and Li within the layers of Li2MnO3-LiMO2 composites. Larger supercells (doubled in the c direction, i.e. double the number of layers in the cell) with 384 atoms will be required for the migration studies between the layers, that will involve more (Li, O) vacancy configurations and the Li-M dumbbell configuration. As mentioned above, both NEB and the constrained techniques will be used in this study. NEB calculations are lengthy and expensive; particularly when DFT+U spin polarized calculations are needed. 400000 hours will be ne necessary to run these calculations. Requested: 200000 A specific reason has been given: The diffusion studies of Mn turned out to be more expensive than expected, because of the magnetization instabilities we encountered with system. We are investigating higher magnetization values on Mn as well as on the matrix with different techniques as proposed by VASP. Density of states analysis of cathode materials might require the inclusion of spin-orbit coupling in the calculations to get reliable results. These new extensive and necessary investigations will require additional computer time. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System