1.08 - Ab Initio Electronic Structure Calculations for Nuclear Materials

Abstract

Ab initio electronic structure calculations for nuclear materials are reviewed in this chapter. First, the methodologies and numerical tools are briefly recalled. Some hints about ab initio calculations in practice are given. Possible applications of such calculations for perfect crystals, defects, and irradiation phenomena are then presented. The relationships between ab initio and empirical potential calculations are discussed. Finally, bibliographical information for some important nuclear materials are provided. We consider successively body-centered cubic iron and ferritic steels, silicon carbide, and uranium oxide.