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Atomistic simulations have shown the range where elasticity estimates are valid for dislocation-defect interactions, and where they break down due to new mechanisms. For example, the interaction of dislocations with small precipitates can result in local phase transitions and an associated energy cost that cannot be predicted from DD models. Also, it has been shown that dislocation-void interaction leads to dislocation climb, and the formation of a dislocation dipole before the dislocation completes cutting through the void completely.

S. Gelles, S. Jitsukawa, A. R. Odette, B. van der Schaaf, and M. Victoria, J. Nucl. Mater. 307-311 (2002) 455. 17. G. R. Odette, T. Yamamoto, H. J. Rathbun, M. Y. He, M. L. Hribernik, and J. W. Rensman, J. Nucl. Mater. 323 (2003) 313. 18. T. Yamamoto, G. R. Odette, H. W. Rensman, Fusion Reactor Materials Semiannual Report 7/1 to 12/31/2003, DOE/ER-313/35 (2004) 100-114. 19. R. L. Klueh, P. J. Maziasz, I. S. Kim, L. Heatherly, D. T. Hoelzer, N. Hashimoto, E. A. Kenik, and K. Miyahara, J. Nucl. Mater.

Recent renewed interest in interatomic potentials is based on the ability of ab initio calculations to provide this missing data and, with teraflop machines, verification of many predictions is finally possible. The ability to carry out ab initio calculations in systems of up to a few hundred atoms has allowed more accurate verification procedures to be applied to existing models, and also highlighted some serious flaws. Where tested against new data, existing potentials have generally proved disappointing.

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Advanced Computational Mtls Science - Appl to Fission, Fusion Reactors

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