TY - GEN
T1 - A theoretical study of the magnetic structure of bulk iron with radiation defects
AU - Wang, Yang
AU - Nicholson, D. M.C.
AU - Stocks, G. M.
AU - Rusanu, Aurelian
AU - Eisenbach, Markus
AU - Stoller, R. E.
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84860144619&partnerID=8YFLogxK
U2 - 10.1557/opl.2011.1283
DO - 10.1557/opl.2011.1283
M3 - Conference contribution
AN - SCOPUS:84860144619
SN - 9781618395634
T3 - Materials Research Society Symposium Proceedings
SP - 7
EP - 12
BT - Fundamental Science of Defects and Microstructure in Advanced Materials for Energy
T2 - 2011 MRS Spring Meeting
Y2 - 25 April 2011 through 29 April 2011
ER -