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Interaction of primary cascades with different atomic grain boundaries in α-Zr: An atomic scale study.

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Title: Interaction of primary cascades with different atomic grain boundaries in α-Zr: An atomic scale study.
Authors: Hatami, F.1, Feghhi, S.A.H.1 a.feghhi@gmail.com, Arjhangmehr, A.1 ms.arjangmehr@gmail.com, Esfandiarpour, A.1
Source: Journal of Nuclear Materials. Nov2016, Vol. 480, p362-373. 12p.
Subjects: Cascades (Fluid dynamics), Crystal grain boundaries, Zirconium compounds, Effective interactions (Nuclear physics), Ion bombardment, Crystal structure
Abstract: In this paper, we investigate interaction of primary cascades with grain boundaries (GBs) in α-Zr using the atomistic-scale simulations, and intend to study the influence of different GB structures on production and evolution of defects on picosecond timescale. We observe that, contrary to the previous results in cubic metals, GBs in α-Zr are not necessarily biased toward interstitials, and can preferentially absorb vacancies. Further, in terms of energetic and kinetic behavior, we find that GBs act as defect sinks due to the substantial reduction of defect formation energies and migration barriers in close vicinity of the GB center, with either a preference toward interstitials or vacancies which depends on the atomic structure of the boundaries. Finally, using continuous ion bombardment, we investigate the stability of GBs in sever irradiation environment. The results indicate that the sink strength and efficiency of boundaries varies with increasing accumulated defects in GB region. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:In this paper, we investigate interaction of primary cascades with grain boundaries (GBs) in α-Zr using the atomistic-scale simulations, and intend to study the influence of different GB structures on production and evolution of defects on picosecond timescale. We observe that, contrary to the previous results in cubic metals, GBs in α-Zr are not necessarily biased toward interstitials, and can preferentially absorb vacancies. Further, in terms of energetic and kinetic behavior, we find that GBs act as defect sinks due to the substantial reduction of defect formation energies and migration barriers in close vicinity of the GB center, with either a preference toward interstitials or vacancies which depends on the atomic structure of the boundaries. Finally, using continuous ion bombardment, we investigate the stability of GBs in sever irradiation environment. The results indicate that the sink strength and efficiency of boundaries varies with increasing accumulated defects in GB region. [ABSTRACT FROM AUTHOR]
ISSN:00223115
DOI:10.1016/j.jnucmat.2016.05.036