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: NERSC 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. The primary focus in the next FY will be to model lithium-excess layered materials, as described in the Project Description. Project description: This project in the next FY will focus on modeling the structure and transformations of Li-excess layered electrode materials (referred to as LMR-NMC), with composition xLi2MnO3•(1-x)LiMO2 (M = Ni, Mn, Co), which deliver high capacity and energy density in lithium ion batteries. Remediation of the voltage-fade phenomenon in these materials has become an important objective of the Applied Battery Research for Transportation program. Among the objectives of the modeling are: (1) simulation of the local atomic arrangements in representative LMR-NMC materials, for example, with M=Mn0.5Ni0.5. Monte Carlo simulations will be performed, using cluster expansion techniques, to determine thermal equilibrium atomic arrangements at typical synthesis temperatures (about 800°C); (2) simulations of the properties of selected dopants in LMR-NMC, introduced to stabilize the structure after the first-charge activation. One strategy to be investigated involves dopants, such as Ru, that have both tetravalent and pentavalent states, to stabilize the Li2MnO3 domains after activation. Another strategy is to employ dopants that would serve as pillars to prevent layer collapse following activation. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 160000 Q1: 40000 Q2: 40000 Q3: 40000 Q4: 40000 Justification: Thank You, The LCRC Accounts System