Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: LiBattModeling Division: CSE Project title: Lithium-Ion Battery Electrode Modeling Associated funding: Battery Materials Research Program, Office of Vehicle Technologies, U. S. Department of Energy Other Systems: NERSC (about 400K core hrs.) Science: First principles local-density-functional-theory methods are applied to calculate physical and electrochemical properties of lithium-ion-battery-electrode materials. This work complements an experimental program in the Battery Department of CSE to develop high capacity, high energy density cathode materials. Project 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 s tability. 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. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 500000 Q1: 100000 Q2: 100000 Q3: 150000 Q4: 150000 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. Storage requirements: Thank You, The LCRC Accounts System