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Proceedings Paper

Modeling of a self-interstitial atom in α-iron and its interaction with voids
Author(s): Alexander E. Vasiliev; Dmitrii B. Mizandrontsev
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Paper Abstract

Different configurations of self-interstitial atoms (SIA) in (alpha) -iron and their interaction with the voids have been studied by molecular dynamics method. Pairwise interatomic potential was calculated on the basis of pseudopotential theory. According to the results obtained, the most energetically preferable configurations of the SIA are <111> dumb-bell and crowdion. Migration energies of these stable configurations along their axis are very small and do not exceed 0.01 eV. It was shown that under the stress field of the void nucleus, containing 9 vacancies, crowdion may athermally migrate and, as a result, be captured by the void nucleus from considerably large distance. The form of the trajectory for crowdion athermal motion depends on the orientation between radius vector of the crowdion center and its axis. In dependence on the crowdion axis orientations in relation to the void nucleus, 2- or 3-D athermal motion of an interstitial takes place. Modeling of crowdion interaction with a large void additionally has shown that the interaction between the crowdion and elastic field of the void can cause its athermal motion, which resulted in the crowdion capture by the void. The distance of such a `pulling' of a crowdion into a void can reach several diameters of the void.

Paper Details

Date Published: 25 January 2000
PDF: 8 pages
Proc. SPIE 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (25 January 2000); doi: 10.1117/12.375427
Show Author Affiliations
Alexander E. Vasiliev, St. Petersburg State Technical Univ. (Russia)
Dmitrii B. Mizandrontsev, St. Petersburg State Technical Univ. (Russia)


Published in SPIE Proceedings Vol. 4064:
Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

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