A study of radiation damage effects on the magnetic structure of bulk Iron

Defects, defect interactions, and defect dynamics in solids created by fast neutrons are known to have significant impact on the performance and lifetime of structural materials. A fundamental understanding of the radiation damage effects in solids is therefore of great importance in assisting the development of improved materials - materials with ultrahigh strength, toughness, and radiation resistance. In this presentation, we show our recent theoretical investigation on the magnetic structure evolution of bulk iron in the region of the radiation defects. We applied a linear scaling ab-initio method based on density functional theory with local spin density approximation, namely the locally self-consistent multiple scattering method (LSMS), to the study of magnetic moment distributions in a cascade at the damage peak and for a series of time steps as the interstitials and vacancies recombined. Atomic positions correspond to those in a low energy cascade in a 10|000 atom sample, in which the primary damage state and the evolution of all defects produced were simulated using molecular dynamics with empirical, embedded-atom inter-atomic potentials. We will discuss how a region of affected moments expands and then recedes in response to a cascade evolution.