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25 January 2000 Vacancy clusters in α-iron
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Proceedings Volume 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering; (2000) https://doi.org/10.1117/12.375426
Event: Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, 1999, St. Petersburg, Russian Federation
Abstract
The method of molecular dynamics is used to compute the binding energies of different configurations of vacancy clusters in (alpha) -iron. Calculations are performed with the help of long-range oscillating pair potentials found on the basis of a model pseudopotential approach. For improving the convergence of the lattice sums, a space window is introduced. It is found that in the range from divacancy to 27-vacancy various atomic configurations are formed which can be considered as nuclei of dislocation loops, voids, and new-type crystal lattices. Nickel addition to (alpha) -iron leads to increase in the binding energy of mobile vacancy clusters. The increase is accompanied by dimensional transition with the resulting formation of immobile clusters.
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Alexander I. Melker and Dmitrii B. Mizandrontsev "Vacancy clusters in α-iron", Proc. SPIE 4064, Third International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering, (25 January 2000); https://doi.org/10.1117/12.375426
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