Investigation of γ-(U,Zr) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

• Published in: Journal of nuclear materials Vol. 567; p. 153835
• Main Authors: Aly, Ahmed, Beeler, Benjamin, Avramova, Maria
• Format: Journal Article
• Language: English
• Published: United States Elsevier B.V 15.08.2022; Elsevier
• Subjects: ab initio molecular dynamics; Elastic constants; Interfacial energy; interfacial physics; MATERIALS SCIENCE; Metallic fuel; NUCLEAR FUEL CYCLE AND FUEL MATERIALS; Sodium bond; Sound velocity; Uranium; uranium-zirconium; Elastic constants; Uranium; Interfacial energy; Metallic fuel; Sodium bond; Sound velocity

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ−(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at.% and 100 at.%. UZr is used as a metallic fuel for Sodium...