Atomistic simulation of clustering and annihilation of point defects in molybdenum

Alexey Yanilkin; Zeke Insepov; Genri Norman; Jeff Rest; Vladimir Stegailov

doi:10.4028/www.scientific.net/DDF.323-325.95

Atomistic simulation of clustering and annihilation of point defects in molybdenum

Alexey Yanilkin, Zeke Insepov, Genri Norman, Jeff Rest, Vladimir Stegailov

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

5 Citations (Scopus)

Abstract

Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

Original language	English
Title of host publication	Diffusion in Materials - DIMAT 2011
Publisher	Trans Tech Publications
Pages	95-100
Number of pages	6
Volume	323-325
ISBN (Print)	9783037853979
DOIs	https://doi.org/10.4028/www.scientific.net/DDF.323-325.95
Publication status	Published - Jan 1 2012
Externally published	Yes
Event	8th International Conference on Diffusion in Materials, DIMAT 2011 - Dijon, France Duration: Jul 3 2011 → Jul 8 2011

Other

Other	8th International Conference on Diffusion in Materials, DIMAT 2011
Country	France
City	Dijon
Period	7/3/11 → 7/8/11

Keywords

1D diffusion
Cluster
Interstitial
Recombination
Vacancy

ASJC Scopus subject areas

Radiation
Materials Science(all)
Condensed Matter Physics

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Yanilkin, A, Insepov, Z, Norman, G, Rest, J & Stegailov, V 2012, Atomistic simulation of clustering and annihilation of point defects in molybdenum. in Diffusion in Materials - DIMAT 2011. vol. 323-325, Trans Tech Publications, pp. 95-100, 8th International Conference on Diffusion in Materials, DIMAT 2011, Dijon, France, 7/3/11. https://doi.org/10.4028/www.scientific.net/DDF.323-325.95

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abstract = "Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.",

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AU - Yanilkin, Alexey

AU - Insepov, Zeke

AU - Norman, Genri

AU - Rest, Jeff

AU - Stegailov, Vladimir

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N2 - Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

AB - Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

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KW - Interstitial

KW - Recombination

KW - Vacancy

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