Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: LiBattModeling Title: Lithium-Ion Battery Electrode Modeling Description: The Battery Materials Team of Michael Thackeray (CSE Division of ANL) is synthesizing composite lithium-ion-battery cathode materials that include both layered and spinel components, to identify compositions that yield high energy density and low voltage fade on cycling. First principles simulations at the GGA+U level of density functional theory will be performed to provide additional focus to this effort, and better understand the properties of such composite materials. Computational unit cells with up to a few hundred atoms will be constructed with alternating stripes of either layered or spinel character. This approach is a generalization of our recent simulations for layered-layered composites. Both layered-spinel (LiMO2-LiM2O4, with M=Ni,Co,Mn) and layered-layered-spinel (Li2MnO3-LiMO2-LiM2O4) materials will be addressed. Particular attention will be given to the Co-based spinels (Li2Co2O4 and LiCo2O4), because of their high energy densities and stabilit y. The focus will be to elucidate structural stability during the first cycle. The simulations will help determine the extent to which lithium can be extracted from the structure during the first charge without causing the close-packed oxygen sublattice to become unstable, or migration of transition metal ions between layers. Current: undetermined amount Justification: I have previously run First Principles Molecular Dynamics with VASP for cells of similar size to those proposed for FY16. The simulations are efficient enough to yield useful results with the allocation requested. Requested: 232000 A specific reason has been given: I have negative allocation in all of my accounts. The systems under investigation require more computational time as expected (initial requested amount). The project requires the simulation of complicated oxide materials, with several magnetic states. Several configurations are explored and computationally demanding hybrid functionals, such as HSE are needed. Thank you, This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System