Postdoctoral Appointee -- Computational Materials Science for Hydrogen-Metal Interactions, Onsite

About Sandia Sandia National Laboratories is the nation’s premier science and engineering lab for national security and technology innovation, with teams of specialists focused on cutting-edge work in a broad array of areas. Some of the main reasons we love our jobs: Challenging work with amazing impact that contributes to security, peace, and freedom worldwide Extraordinary co-workers Some of the best tools, equipment, and research facilities in the world Career advancement and enrichment opportunities Flexible work arrangements for many positions include 9/80 (work 80 hours every two weeks, with every other Friday off) and 4/10 (work 4 ten-hour days each week) compressed workweeks, part-time work, and telecommuting (a mix of onsite work and working from home) Generous vacation, strong medical and other benefits, competitive 401k, learning opportunities, relocation assistance and amenities aimed at creating a solid work/life balance* World-changing technologies. Life-changing careers. Learn more about Sandia at: http://www.sandia.gov These benefits vary by job classification. What Your Job Will Be Like We are seeking a highly motivated Postdoctoral Appointee to join a multidisciplinary research team focused on computational discovery and design of materials with tunable hydrogen-metal interactions. The successful candidate will develop and apply advanced computational methods to understand, predict, and optimize metal alloys and intermetallics for applications in hydrogen storage, purification, and separations. Research topics may include hydrogen absorption, diffusion, trapping, embrittlement, phase stability, and membrane transport in a range of technologically relevant materials, including AB2 alloys, BCC and FCC alloys, and metallic glasses. A particular emphasis will be placed on integrating first-principles simulations, statistical mechanics, and machine learning with high-throughput and automated experimental efforts. The postdoctoral researcher will work closely with computational scientists, experimental collaborators, automated experimentation laboratories, and industry partners to accelerate the discovery of high-performance materials for energy and national security applications. The successful candidate may contribute to projects involving the following key research areas: Hydrogen storage materials with improved capacity, reversibility, thermodynamics, and impurity tolerance. AB2-type alloys for hydrogen storage or separation, including materials with enhanced tolerance to CO2 and other gas impurities. High-performance and lower-cost BCC and FCC alloy membranes for hydrogen purification and separations. Metallic glass membranes for selective hydrogen transport. Hydrogen solubility, diffusivity, permeability, and surface chemistry in metal alloys and intermetallics. Development of computational workflows for high-throughput materials screening. Integration of density functional theory, thermodynamic modeling, statistical mechanics, and machine learning. Collaboration with experimental teams performing automated synthesis, characterization, and performance testing. On any given day you may be called on to: Perform first-principles calculations, including density functional theory, to study hydrogen-metal interactions. Develop computational models for hydrogen absorption, diffusion, phase stability, and transport in metallic systems. Apply statistical mechanics and thermodynamic modeling to connect atomistic calculations with experimentally relevant observables. Build and deploy machine learning models for materials property prediction, alloy design, and uncertainty-aware screening. Develop robust Python-based workflows for data processing, simulation automation, model training, and analysis. Collaborate closely with experimental researchers to interpret data and guide materials synthesis and testing. Work with industry partners to connect fundamental materials insights to practical hydrogen technology applications…

View the full posting and apply