The interaction between atomic displacement cascades and tilt symmetrical grain boundaries in [alpha]-zirconium

• Published in: Radiation effects and defects in solids Vol. 172; no. 5-6; p. 411
• Main Authors: Kapustin, P, Svetukhin, V, Tikhonchev, M
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Ltd 01.05.2017
• Subjects: Atomic structure; Axes of rotation; Boundaries; Cascades; Clusters; Crystal defects; Displacement; Grain boundaries; Hexagonal close packed zirconium; Molecular dynamics; Point defects; Simulation; Structural analysis; Vacancies
• ISSN: 1042-0150; 1029-4953
• DOI: 10.1080/10420150.2017.1320801

The atomic displacement cascade simulations near symmetric tilt grain boundaries (GBs) in hexagonal close packed-Zirconium were considered in this paper. Further defect structure analysis was conducted. Four symmetrical tilt GBs -∑14 [Formula omitted.] , ∑14 [Formula omitted.] with the axis of rotation [0 0 0 1] and ∑32 [Formula omitted.] , ∑32 [Formula omitted.] with the axis of rotation [Formula omitted.] - were considered. The molecular dynamics method was used for atomic displacement cascades' simulation. A tendency of the point defects produced in the cascade to accumulate near the GB plane, which was an obstacle to the spread of the cascade, was discovered. The results of the point defects' clustering produced in the cascade were obtained. The clusters of both types were represented mainly by single point defects. At the same time, vacancies formed clusters of a large size (more than 20 vacancies per cluster), while self-interstitial atom clusters were small-sized.