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Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study

机译：铌对TiAl合金结构和力学性能的影响：密度泛函理论研究

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摘要

Nb can improve the oxidation resistance of TiAl; however, the reported concomitant effects on the mechanical properties are controversial. Therefore, the effect of different Nb additions (0～20.83 at.% Nb) on the lattice distortion as well as dislocation nucleation and mobility of TiAl were examined by density-functional theory calculations to solve the puzzle. The calculation of the formation energy and c/a ratio showed that Nb slightly decreases the phase stability and enhances the anisotropy. The variation of shearing energy barrier demonstrates an interesting staged strengthening effect of Nb on TiAl. Further analyses of the charge density difference and the partial density of states reveal that the physical origination is the electronic anisotropy, which is correlated with the Nb content and distribution.
机译：Nb可以提高TiAl的抗氧化性。然而，据报道对机械性能的伴随影响是有争议的。因此，通过密度泛函理论计算研究了不同添加量（0〜20.83 at。％Nb）对TiAl晶格畸变，位错形核和迁移率的影响，以解决这一难题。形成能和c / a比的计算表明，Nb稍微降低了相稳定性并增强了各向异性。剪切能垒的变化表明了Nb对TiAl的有趣的分阶段强化作用。对电荷密度差和状态的部分密度的进一步分析表明，物理起源是电子各向异性，这与Nb的含量和分布有关。

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  • 来源
    《Journal of Materials Research》 |2009年第10期|3165-3173|共9页
  • 作者

    Yongli Liu; Hong Li; Shaoqing Wang; Hengqiang Ye;

  • 作者单位

    Institute of Material Physics and Chemistry, Northeastern University, Shenyang 110004, China and Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;

    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;

    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;

    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China and Electron Microscope Laboratory, Peking University, Beijing 100871, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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