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信天缘,陈炫宇,张伟,张伟伟,覃检涛,潘荣剑,吴璐.点缺陷和Nb掺杂对α-Zr弹性模量各向异性影响的第一性原理研究[J].稀有金属材料与工程(英文),2021,50(8):3031~3034.[T. Y. Xin,X. Y. Chen,W. Zhang,W. W. Zhang,Q. J. Tao,R. J. Pan and 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.]
Effect of point defects and Nb-doping on the elastic modulus anisotropy of α-Zr:A First Principles study
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Received:November 11, 2020  
DOI:
Key words: α-Zr  Point defects  Density functional theory  Elastic modulus anisotropy
Foundation item:国家自然科学基金资助(项目号11775051, 51601185)核动力创新中心项目资助(项目号HDLCXZX-2020-HD-032)核燃料及材料重点实验室基金(项目号6142A06190510)中国核工业集团有限公司领创科研项目资助(项目号JJXM-JTLC-2020-02)
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T. Y. Xin,X. Y. Chen,W. Zhang,W. W. Zhang,Q. J. Tao,R. J. Pan and L. Wu  
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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.