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First-principles study of deformation-induced phase transformations in Ti-AI intermetallics

机译：Ti-Al金属间化合物的变形诱发相变的第一性原理研究

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摘要

The structural phase stability and electronic properties of the Ti-Al intermetallic compounds were investigated by means of density-functional theory (DFT) calculations in a generalized gradient approximation. Through comparison of the calculated formation energies of the parent and product phases, an in-depth theoretical understanding of the deformation-induced γ ←→ α_2 phase transitions observed previously in TiA_l alloys was achieved. The formation energy plays an important role in evaluating the feasibility of these phase transformations during plastic deformation of TiAl alloys. In addition, the density of states (DOS) was also calculated and used to analyze the stability of Ti-Al intermetallic compounds. The reasons for the absence of the deformation-induced (DI)-α_2 and DI-γ (L1_2) phases in underformed TiAl alloys were analyzed.
机译：Ti-Al金属间化合物的结构相稳定性和电子性能通过密度泛函理论（DFT）计算以广义梯度近似的方式进行了研究。通过比较计算出的母相和产物相的形成能，可以得到对TiA_1合金先前观察到的形变引起的γ←→α_2相变的深入理论理解。在评估TiAl合金塑性变形过程中这些相变的可行性时，形成能起着重要作用。此外，还计算了态密度（DOS），并将其用于分析Ti-Al金属间化合物的稳定性。分析了变形后的TiAl合金中不存在形变诱导（DI）-α_2和DI-γ（L1_2）相的原因。

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  • 来源
    《Journal of Materials Research》 |2009年第5期|1662-1666|共5页
  • 作者

    C.L. Chen; W. Lu; L.L. He; H.Q. Ye;

  • 作者单位

    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 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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