Atomic scale study of single self interstitial atom diffusivity in bcc Fe-Cr using molecular dynamics simulation

Dmitry Terentyev, Lorenzo Malerba, Abderrahim Al Mazouzi

    Research outputpeer-review

    Abstract

    Two many-body interatomic potentials for the atomistic simulation of radiation effects in the Fe-Cr system have been recently proposed. In the present work, these potentials are used to calculate the diffusivity of single self-interstitial atoms (SIA) in an -Fe matrix with randomly distributed chromium atoms, by means of classical molecular dynamics (MD). The main difference between the two potentials used consists in a different prediction of the most stable interstitial configuration in Fe and Fe-Cr. The mechanisms of diffusion in pure bcc iron and in Fe-Cr alloys of different concentrations are analysed and a slowing down of SIA motion caused by crowdion defocussing and binding energy of SIA with solute atoms is found in the alloy. The actual diffusion coefficient of SIA in concentrated alloys is expected to be concentration dependent.
    Original languageEnglish
    Title of host publicationEight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
    Place of PublicationSt. Petersburg, Russian Federation
    Pages44-50
    StatePublished - Jun 2005
    EventEight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering - Proceedings of SPIE - The International Society for Optical Engineering, St. Petersburg
    Duration: 7 Jun 200413 Jun 2004

    Conference

    ConferenceEight International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering
    Country/TerritoryRussian Federation
    CitySt. Petersburg
    Period2004-06-072004-06-13

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