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Effect of point defects and Nb-doping on the elastic modulus anisotropy of α-Zr:A First Principles study
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1.The First Sub-Institute,Nuclear Power Institute of China,Chengdu;2.Key Laboratory of Nuclear Physics and Ion-beam Application MOE,Institute of Modern Physics,Department of Nuclear Science and Technology,Fudan University,Shanghai

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    Abstract:

    Under the reactor neutron irradiation, the point defects and their evolution in zirconium alloys will affect its mechanical properties. At present, the mechanism of the effect of irradiation defects on the mechanical properties of Zr-Nb binary system is still unclear. Therefore, based on the density functional theory, the effects of point defects and Nb-doping on the mechanical properties of α-Zr are studied using first principles method. The results show that vacancy increases the shear modulus while Nb-doping decreases the shear modulus of α-Zr. It is found that the introduction of point defects will weaken the anisotropy of α-Zr structure by calculating the three-dimensional Young"s modulus of α-Zr with different configurations of point defects, so it can be predicted that single point defects are helpful to alleviate the degradation of irradiation properties of zirconium alloys.

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[T. Y. Xin, X. Y. Chen, W. Zhang, W. W. Zhang, Q. J. Tao, R. J. Pan, L. Wu. Effect of point defects and Nb-doping on the elastic modulus anisotropy of α-Zr:A First Principles study[J]. Rare Metal Materials and Engineering,2021,50(8):3031~3034.]
DOI:10.12442/j. issn.1002-185X.20200869

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History
  • Received:November 11,2020
  • Revised:January 28,2021
  • Adopted:March 08,2021
  • Online: September 07,2021
  • Published: August 31,2021