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點(diǎn)缺陷和Nb摻雜對(duì)α-Zr彈性模量各向異性影響的第一性原理研究
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1.中國核動(dòng)力研究設(shè)計(jì)院第一研究所 四川 成都;2.復(fù)旦大學(xué)現(xiàn)代物理研究所

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國家自然科學(xué)基金資助(項(xiàng)目號(hào)11775051, 51601185)核動(dòng)力創(chuàng)新中心項(xiàng)目資助(項(xiàng)目號(hào)HDLCXZX-2020-HD-032)核燃料及材料重點(diǎn)實(shí)驗(yàn)室基金(項(xiàng)目號(hào)6142A06190510)中國核工業(yè)集團(tuán)有限公司領(lǐng)創(chuàng)科研項(xiàng)目資助(項(xiàng)目號(hào)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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Affiliation:

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:

    在反應(yīng)堆中子輻照下,鋯合金中產(chǎn)生的點(diǎn)缺陷及演化會(huì)影響其力學(xué)性能。目前輻照缺陷對(duì)Zr-Nb二元體系力學(xué)性能影響的機(jī)理還不明確,因此本工作基于密度泛函理論的第一性原理方法,研究了點(diǎn)缺陷和Nb原子摻雜對(duì)α-Zr力學(xué)性質(zhì)的影響。結(jié)果表明,單空位引入使得α-Zr的剪切模量增大,Nb原子摻雜使得α-Zr的剪切模量下降。通過計(jì)算含不同點(diǎn)缺陷的α-Zr三維楊氏模量,得到點(diǎn)缺陷引入和Nb摻雜均會(huì)使α-Zr結(jié)構(gòu)的各向異性減弱,從而可以在一定程度上緩解因各向異性導(dǎo)致的鋯合金輻照效應(yīng)。

    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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引用本文

信天緣,陳炫宇,張偉,張偉偉,覃檢濤,潘榮劍,吳璐.點(diǎn)缺陷和Nb摻雜對(duì)α-Zr彈性模量各向異性影響的第一性原理研究[J].稀有金屬材料與工程,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.]
DOI:10.12442/j. issn.1002-185X.20200869

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歷史
  • 收稿日期:2020-11-11
  • 最后修改日期:2021-01-28
  • 錄用日期:2021-03-08
  • 在線發(fā)布日期: 2021-09-07
  • 出版日期: 2021-08-31