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: Peter Zapol Applicant's institution: ANL Applicant's division: MSD Project Name: echem Project title: Electrochemical interfaces Associated funding: BES Other Systems: Science: Electrochemical interfaces are ubiquitous in energy technologies, such as batteries, fuel cells and electrocatalysts. Model electrochemical interfaces in thin films provide opportunity for systematic study of dependence of electrochemical properties on structure, composition and strain state of the interfaces. State-of-the-art methods for in situ x-ray monitoring of thin film synthesis of epitaxial interfaces enable control of interface structure and strain state by growing thin films on different substrates and at different precursor ratios. We will investigate how interface electrochemical properties depend on orientation/strain/polarity composition using first-principles methods. We will investigate metal-oxide interface to evaluate electrochemical potentials need for ions to cross from one to the other and investigate interfacial reactions that can lead to degradation of the interface by phase segregation and ion migration. We will use VASP package for these calculations. Project description: The projector augmented plane-wave method as implemented in the Vienna ab initio simulation package (VASP) will be employed to find the optimized structures of metal-oxide interface configurations. VASP is a well validated code which is installed at LCRC and is widely used for this type of calculations with good performance. We have performed some tests of the interface calculations on the BEBOP with up to 16 Broadwell nodes. We will use 4 Broadwell nodes (144 cores) per calculation. The climbing image nudged elastic band method (NEB) will be used to calculate interface reactions and diffusion barriers. We plan to do calculations of three different orientations for the interface with oxide normal in (100), (110) and (111) directions and two different terminations for each orientation. For each configuration of the interface, we need several calculations to find the optimized ionic positions at fixed in-plane lattice constants. In each calculation , we need about 24 hours of run time when using 4 nodes. For the interface reactions, each NEB calculation is about 48 hours using 144 cores. We need to calculate about 5 NEB points, 5 pathways for each of the 6 configurations. Therefore, expected time estimate for interface structural optimizations is (36 cores/node * 4 nodes * 24 hours of run time * 18 different runs) 62,000 core-hours and for NEB calculations is (36 cores/node * 4 nodes * 48 hours of run time * 150 different runs)=1,036,000 core-hours. The total time requested is 1,100,000 core hours. Industry partnership: Project URL: Requested allocation: 1100000 Q1: 275000 Q2: 275000 Q3: 275000 Q4: 275000 Justification: The tests indicate that vasp scales well on bebop Storage requirements: standard allocation is sufficient 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