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: DOE Office of Vehicle Technologies, EERE (Batteries for Advanced Transportation Technologies [BATT] Program) Other Systems: Franklin, at the National Energy Research Supercomputer Center (NERSC), LBL (43K hrs. allocated in FY2010) Science: First principles local-density-functional-theory methods are applied to calculate physical and electrochemical properties of proposed lithium-battery-electrode materials. This work complements an experimental program in the Battery Department of CSE led by Michael Thackeray. The acid-promoted dissolution of lithium manganate (LiMn2O4) is an obstacle to its commercialization as a cathode material in lithium-ion batteries. Our objective in the simulations described below is to understand the process of lithium manganate dissolution in acid, and assess different strategies to inhibit dissolution, such as doping and coating. Project description: All of our simulations are presently performed at the GGA+U level of density functional theory, with the VASP code (version 4.6). Our license has been upgraded to give access to version 5.2, which opens the possibility of employing the more accurate, but more costly, hybrid XC functional HSE06. Extensions of our previous work being considered for the next FY include: a. Doping of lithium manganate wire (divalent and trivalent substitutions for Mn; F substitutions for O) b. Structure and coating (with ALF3) of Li(Mn1.5Ni0.5)O4 wires: surface and interface properties will be investigated c. Dissolution of lithium manganate surfaces and wires: The acid-promoted dissolution-reaction-energy analyses that were begun in FY2010 will be extended. For example, only the Mn terminated slabs were considered in FY2010. By considering various surface orientations and terminations, the stability of flat surfaces against dissolution will be tested. d. Properties of Li ions and atoms in a-AlF3 coatings: The static and transport properties of Li ions in a-AlF3 coatings will be investigated. Energy of Li atoms and ions in a-AlF3, as well as their activation energies for diffusion, will be calculated. The energy of lithium atoms and ions in the vicinity of the interface between lithium manganate and a-AlF3 coating will be obtained. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 60000 Justification: Thank You, The LCRC Accounts System