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A Theoretical Study of the Magnetic Structure of Bulk Iron with Radiation Defects

Published online by Cambridge University Press:  17 August 2011

Yang Wang
Affiliation:
Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh, PA 15213, U.S.A.
D.M.C. Nicholson
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.
G.M. Stocks
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.
Aurelian Rusanu
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.
Markus Eisenbach
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.
R. E. Stoller
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.
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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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2011

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