Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: hakim iddir Applicant's institution: ANL Applicant's division: MSD Project Name: HEHV_modeling Project title: Atomic Scale Modeling of Cathode Materials Associated funding: DOE, EFRC Other Systems: NERSC, PNNL Science: Objectives: NCM cathode materials are modeled at the atomic scale to characterize the structure of the starting material and their stability with cycling. We also identify and evaluate strategies for the design of high capacity, high energy-density cathode materials. Approach: We perform first-principles density functional theory (DFT) at the GGA+U level. The U-ramping method as well as the more computationally expensive and accurate method based on the hybrid functional HSE06 as implemented in the VASP code, is also employed to check for electronic ground state in few cases, when needed (magnetic ground state not always accurate with DFT+U). The stability is further investigated using Ab-Initio Molecular Dynamics (AIMD) to access activated states. Computational cells including up to four hundred atoms in the periodic unit are employed. Electrolyte additives will be investigated with respect to stability, solubility (using Gaussian package) and their interaction with the cathode surfaces. This work is being coordinated with experimental efforts, including particularly the synthesis and characterization groups such as NMR and XAS. Project description: Evaluate the phase composition and atomic order in pristine NMC532, NMC622, and NMC811. Determine low energy surfaces of NMC333. Use NMC333 low energy surfaces as model systems to investigate the interaction with the electrolyte, the effect of surface coatings and electrolyte additives. Investigate the effect of increased Ni content on the stability of the low energy surfaces and their interactions with the electrolyte. Evaluate the phase composition and atomic order in pristine LiNi1-xCoxO2 using Cluster Expansion (CE) and Monte Carlo (MC) techniques (work in collaboration with Roy Benedek (ANL)). AIMD simulations will be performed (at different states of charge) to explore possible structural transformations that would result from electrochemical cycling. Industry partnership: Project URL: Requested allocation: 200000 Q1: 0 Q2: 0 Q3: 0 Q4: 200000 Justification: Ab-initio MD and DFT were already optimized on Fusion and Blues. Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System