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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
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1.中国核动力研究设计院第一研究所 四川 成都;2.复旦大学现代物理研究所

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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)


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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    摘要:

    在反应堆中子辐照下,锆合金中产生的点缺陷及演化会影响其力学性能。目前辐照缺陷对Zr-Nb二元体系力学性能影响的机理还不明确,因此本工作基于密度泛函理论的第一性原理方法,研究了点缺陷和Nb原子掺杂对α-Zr力学性质的影响。结果表明,单空位引入使得α-Zr的剪切模量增大,Nb原子掺杂使得α-Zr的剪切模量下降。通过计算含不同点缺陷的α-Zr三维杨氏模量,得到点缺陷引入和Nb掺杂均会使α-Zr结构的各向异性减弱,从而可以在一定程度上缓解因各向异性导致的锆合金辐照效应。

    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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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,2021,50(8):3031~3034.[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.]
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  • 收稿日期:2020-11-11
  • 最后修改日期:2021-01-28
  • 录用日期:2021-03-08
  • 在线发布日期: 2021-09-07
  • 出版日期: 2021-08-31