Computing System for Evaluating Material Behaviors of Zirconium-Base Alloys

A computing system for evaluating the micro- and macro-behaviors of zirconium-base alloys has been developed. The system is composed of three independent computing stages; electron micro-structure analysis, molecular dynamical analysis, and rate-theory-based analysis of defects. The stages are connected with each other by providing input information for the calculations of the next stage. Here, the calculated results are presented on the electronic structure of zirconium oxides, characteristic feature of defect clustering and irradiation growth behaviors.