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Journal Articles

Annealing simulation of cascade damage in $$alpha$$-Fe; Damage energy and temperature dependence analyses

Suzudo, Tomoaki; Golubov, S. I.*; Stoller, R. E.*; Yamaguchi, Masatake; Tsuru, Tomohito; Kaburaki, Hideo

Journal of Nuclear Materials, 423(1-3), p.40 - 46, 2012/01

 Times Cited Count:8 Percentile:52.71(Materials Science, Multidisciplinary)

In this paper, kinetic Monte Carlo method was applied to investigate the long time evolution of cascade damage prepared by molecular dynamics simulations in $$alpha$$-Fe up to recoil energy of more than 200 keV. We conducted thorough investigation on how the surviving defects vary with cascade damage energy and annealing temperature. The results can be used for input parameters of rate equations to simulate microstructural evolution under irradiation. The study also suggested that neighboring sub-cascades evolves almost independently during annealing, and that the temperature dependence of the annealing results can be explained by the temperature dependence of vacancy-migration and vacancy-dissociation probabilities.

Journal Articles

Kinetic Monte Carlo annealing simulation of cascade damage in $$alpha$$-Fe

Suzudo, Tomoaki; Golubov, S.*; Stoller, R.*; Yamaguchi, Masatake; Tsuru, Tomohito; Kaburaki, Hideo

Proceedings of Joint International Conference of 7th Supercomputing in Nuclear Application and 3rd Monte Carlo (SNA + MC 2010) (USB Flash Drive), 6 Pages, 2010/10

Molecular dynamics is a useful tool to analyze cascade damage in structural materials of nuclear devices, but the time scale accessible to molecular dynamics is 100 ps. Kinetic Monte Carlo annealing simulation of cascade damage is useful for analyzing the longer time development of cascade damage. We conducted a series of such annealing simulations in $$alpha$$-Fe. The surviving displacement ratio to the NRT displacements before annealing is 0.3 in the case of primary knock-on atom's energy more than 10 keV, but it decreased by 30 % through the annealing at 300 K because of recombination of vacancies and self-interstitial atoms, and the recombination ratio increased as the annealing temperature increased. These results are meaningful when applied to the simulation of accumulation of cascades using rate theory. This work is useful for R&D of nuclear materials.

Oral presentation

Cascade damage annealing analyses using kinetic Monte Carlo method

Suzudo, Tomoaki; Yamaguchi, Masatake; Tsuru, Tomohito; Hamaguchi, Dai; Golubov, S.*; Stoller, R.*

no journal, , 

Cascade displacements in structural nuclear materials cannot be observed by experimental methods, and molecular dynamics (MD) is the only tool to investigate such a phenomenon. Nevertheless, time length MD can follow is 100 ps, and MD is not available for the long-term analysis of radiation damage. Thus the application of kinetic Monte Carlo method to annealing simulations starting from the results given by cascade damage MD simulations is of importance. Recently the understanding of the migration of self-interstitial atom cluster were newly established, and we reevaluated the annealing behavior using the new theory. The results indicated that the radiation damage in Fe is overestimated in the past study. This work is useful for the R&D of nuclear materials.

Oral presentation

A Kinetic Monte-Carlo study of self-interstitialatom behavior near edge dislocation in a metallic crystal

Suzudo, Tomoaki; Golubov, S.*; Barashev, A.*

no journal, , 

It is known that the theoretical estimates of the dislocation bias factor in metals are generally larger than those derived from experiments. One of the reasons for this is that the theory does not account for the interaction of self-interstitial atom (SIA) and dislocations. In the present study, we developed a kinetic Monte-Carlo model to simulate the SIA diffusion near edge dislocation with a purpose of re-evaluating the bias factor. In the model, the energy barriers depend on the SIA configuration, direction of its axis, and spatial position with respect to the dislocation core. In the simulation for Fe crystal, we observed the transformations from dumbbell-type SIA to crowdion-type SIA near the edge dislocation. We expect that the transformation decreases the theoretical estimate of the dislocation bias factor.

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