A theoretical study of the magnetic structure of bulk iron with radiation defects

Yang Wang, D. M.C. Nicholson, G. M. Stocks, Aurelian Rusanu, Markus Eisenbach, R. E. Stoller

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

A fundamental understanding of the radiation damage effects in solids is of great importance in assisting the development of improved materials with ultra-high strength, toughness, and radiation resistance for nuclear energy applications. In this presentation, we show our recent theoretical investigation on the magnetic structure evolution of bulk iron in the region surrounding the radiation defects. We applied the locally self-consistent multiple scattering method (LSMS), a linear scaling ab-initio method based on density functional theory with local spin density approximation, to the study of the magnetic structure in a low energy cascade in a 10,000-atom sample for a series of time steps for the evolution of the defects. The primary damage state and the evolution of all defects in the sample were simulated using molecular dynamics with empirical, embedded-atom inter-atomic potentials. We also discuss the importance of thermal effect on the magnetic structure evolution.

Original languageEnglish
Title of host publicationFundamental Science of Defects and Microstructure in Advanced Materials for Energy
Pages7-12
Number of pages6
DOIs
StatePublished - 2011
Event2011 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 25 2011Apr 29 2011

Publication series

NameMaterials Research Society Symposium Proceedings
Volume1363
ISSN (Print)0272-9172

Conference

Conference2011 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA
Period04/25/1104/29/11

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