Tun Chen , Zhipeng Sun , Qing Hou , Jiechao Cui , Min Li , Jun Wang , Baoqin Fu
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On the interactions between alloying element niobium and interstitial/vacancy in Zr-Nb alloy: A first-principles study
Zirconium-niobium alloy is widely used in pressurized-water-reactors (PWRs) due to its excellent performance. Herein, the effects of Nb on the formation, migration, and clustering of vacancies/interstitials in Zr-Nb solid solution are studied using first-principles calculations. Nb lowers the formation energy of Zr interstitials and significantly enhances the anisotropy of Zr interstitial migration in the vicinity. Nb shows thermodynamic attraction to vacancies while causes a significant decrease in the vacancy migration barrier, which enhances the mobility of vacancies around Nb. In addition, we find that the vacancy-mediated Nb migration is anisotropic, and these Nb-vacancy interactions play an important role in revealing the mechanism of the precipitation of needle-like Nb phases under high irradiation fluences. Finally, we verified the anisotropic attraction of Nb to vacancies with CI-NEB method. These findings will contribute to a more in-depth comprehension on the mechanism how Nb influences the evolution process of irradiation defects in Zr-Nb alloys.
期刊介绍：
Section B of Nuclear Instruments and Methods in Physics Research covers all aspects of the interaction of energetic beams with atoms, molecules and aggregate forms of matter. This includes ion beam analysis and ion beam modification of materials as well as basic data of importance for these studies. Topics of general interest include: atomic collisions in solids, particle channelling, all aspects of collision cascades, the modification of materials by energetic beams, ion implantation, irradiation - induced changes in materials, the physics and chemistry of beam interactions and the analysis of materials by all forms of energetic radiation. Modification by ion, laser and electron beams for the study of electronic materials, metals, ceramics, insulators, polymers and other important and new materials systems are included. Related studies, such as the application of ion beam analysis to biological, archaeological and geological samples as well as applications to solve problems in planetary science are also welcome. Energetic beams of interest include atomic and molecular ions, neutrons, positrons and muons, plasmas directed at surfaces, electron and photon beams, including laser treated surfaces and studies of solids by photon radiation from rotating anodes, synchrotrons, etc. In addition, the interaction between various forms of radiation and radiation-induced deposition processes are relevant.
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