Computer simulation of copper precipitation in alpha-Fe under neutron irradiation

Evgeni E. Zhurkin; Olga Ya. Khrushcheva; Yaroslav A. Berdnikov

doi:10.1117/12.456251

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18 February 2002 Computer simulation of copper precipitation in α-Fe under neutron irradiation

Evgeni E. Zhurkin, Olga Ya. Khrushcheva, Yaroslav A. Berdnikov

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Proceedings Volume 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2002) https://doi.org/10.1117/12.456251
Event: Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 2001, St. Petersburg, Russian Federation

Abstract

In this contribution we report on our studies of the behavior of copper as one of the typical substitutional impurities in rector vessel steels under neutron irradiation using methods of computer simulation in atomic scale. The properties of alpha-iron with small amount of copper impurity were studied with Metropolis Monte-Carlo method applied for canonical ensemble at constant pressure. For exclusion of boundary effects we considered simulation boxes with periodic boundary conditions. Initial distribution of copper substitutional impurity was chosen uniformly all over the box volume. It was shown, that at both reactor and room temperatures copper has a tendency to form precipitates in pure iron. If we introduce in the simulation box radiation defects, formed by PKA cascades, copper atoms also tend to precipitate, forming stable complexes with vacancy clusters. After introducing an edge dislocation in the simulation box (Burgers vector is 1/2 <100>) the segregation of copper into the area of a dislocation core is observed.

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Evgeni E. Zhurkin, Olga Ya. Khrushcheva, and Yaroslav A. Berdnikov "Computer simulation of copper precipitation in α-Fe under neutron irradiation", Proc. SPIE 4627, Fifth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (18 February 2002); https://doi.org/10.1117/12.456251

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