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

Keywords

radiation effectsmagnetic propertiesFe
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1363: Symposium RR – Fundamental Science of Defects and Microstructure in Advanced Materials for Energy , 2011 , mrss11-1363-rr01-07
Copyright
Copyright © Materials Research Society 2011

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References

REFERENCES

1. Zinkle, Steven J., Physics of Plasmas 12, 058101 (2005), and references therein.Google Scholar
2. Ono, Fumihisa, Hiroshi, , Maeta, , and Kittaka, Tomoyashi, Journal of the Physical Society of Japan, 53, 920 (1984), and references therein.Google Scholar
3. Wang, Y., Stocks, G.M., Shelton, W.A., Nicholson, D.M.C., Szotek, Z., and Temmerman, W.M., Phys. Rev. Lett. 75, 2867 (1995).Google Scholar
4. Korringa, J., Physica 13, 392 (1947).Google Scholar
5. Kohn, W. and Rostoker, N., Phys. Rev. 94, 1111 (1954).Google Scholar
6. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964).Google Scholar
7. Kohn, W. and Sham, L.J., Phys. Rev. 140, A1113 (1965).Google Scholar
8. Faulkner, J.S. and Stocks, G.M., Phys. Rev. B 21, 3222 (1980).Google Scholar
9. Wang, Y., Stocks, G.M., Rusanu, A., Nicholson, D.M.C., Eisenbach, M., Faulkner, J.S., Proceedings of The 2006 International Conference on Computer Design & Conference on Computing in Nanotechnilogy, editors Arabnia, H.R. and Eshaghian-Wilner, M.M., Las Vegas, June 2006, CSREA Press, 265 (2006).Google Scholar
10. Stoller, R.E. and Calder, A. F., J. Nucl. Mater. 283–287, 746 (2000).Google Scholar
11. Finnis, M.W., AERE R-13182, UK AEA Harwell Laboratory (1988).Google Scholar
12. Finnis, M.W. and Sinclair, J.E., Phil. Mag. A 50, 45 (1984), and M. W. Finnis and J. E. Sinclair, Phil. Mag. A 53, 161 (1986).Google Scholar
13. Calder, A.F. and Bacon, D. J., J. Nucl. Mater. 207, 25 (1993).Google Scholar
14. Wang, Y., Stocks, G.M., Nicholson, D.M.C., Shelton, W.A., Antropov, V.P., and Harmon, B.N., J. Appl. Phys. 81, 3873 (1997).Google Scholar