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: We apply first-principles (density functional theory) techniques to investigate candidate lithium-ion-battery cathode materials. Our recent efforts address primarily lithium-rich transition metal (particularly Ni, Mn, and Co) oxides with layered structures. The objective is to identify high energy-density and low (voltage and capacity) fade compositions and structures. This modeling effort complements the experimental program led by Michael Thackeray and Jason Croy in the Battery Department of the CSE Division, ANL. Project description: In previous work, we performed first principles MD simulations to characterize the atomic transformations that lithium-rich layered oxide cathode materials undergo during the first charge. We model the material with a 384 lattice site periodic unit cell. We found that after removal of a substantial fraction (about 2/3) of the Li ions from the material (at a state-of-charge near the middle of the Voltage Plateau), the oxygen sublattice becomes unstable with respect to dimerization, and after the creation of oxygen defects, transition metal ions can migrate from the metal layer to the lithium layer. In a sequel to this earlier work, we are now performing simulations of the first discharge (This work is about 1/3 complete). The discharge addresses compositions Li0.2+xMn0.4Co0.6O2.4, as a function of relithiation constant, x. The main objectives are to (a) determine to what extent the disordering introduced during the first charge is reversible during discha rge, (b) estimate the loss of capacity associated with the disorder induced during the first charge, and (c) estimate the amount of trivalent Mn created in the discharge. A general goal of the work is to provide a better fundamental understanding of materials that have been the subject of a huge amount of experimental work. The first principles MD simulations have been performed up to now using version 5.4 of VASP. Argonne is serving as a beta test site for version 6 of VASP, which has been implemented by John Low on Blues, and I am currently switching my work to this version of the code. I expect that will enable a higher throughput, and expedite progress on this project. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: I am expecting that the beta-test version of VASP 6.0 will enable better scalability (up to about 1024 processors) than previous versions. Storage requirements: Thank You, The LCRC Accounts System