|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Engineering for Nuclear Reactor Applications
||Z-3: Beryllium Segregation to Zr(0001) Surface by First Principles
||Abhinav Jain, Dallas R Trinkle
|On-Site Speaker (Planned)
High-temperature oxidation of zircalloys can pose a serious safety risk for nuclear fuel cladding applications, thus driving the search for oxidation resistant alloys. Ellingham diagrams suggest preferential oxidation of beryllium over zirconium, but the atomic-scale behavior of Be near Zr surfaces is unknown. We perform first principle calculations using density functional theory to investigate the stability of Be at possible sites in the Zr(0001) surface and bulk. Our calculations predict that Be favors substitutional sites, with the substitutional site in the top surface layer being the most stable. Charge density analysis shows charge redistribution around the solute atom in substitutional sites, with the largest changes near the surface. The calculated surface segregation energy suggests that Be migrates towards the surface at high temperatures, which could enhance oxidation resistance.
||Planned: A print-only volume