Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

SCRIPTA MATERIALIA

卷:64

Article

Tschopp, M. A.¹  Horstemeyer, M. F.¹  Gao, F.²  Sun, X.²  Khaleel, M.² 

[1] Mississippi State Univ, Ctr Adv Vehicular Syst, Starkville, MS 39759 USA

[2] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA

关键词: Vacancy;    Interstitial;    Grain boundary;    Radiation damage;    Molecular dynamics;   

DOI  :  10.1016/j.scriptamat.2011.01.031

来源: Elsevier

【 摘 要 】

Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

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