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Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti

机译:hcp Ti中空位迁移和自扩散的异常能量途径

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摘要

An anomalous energy pathway with energetically equivalent double saddle points for vacancy mediated self-diffusion within an hcp-Ti basal plane is unveiled by density functional theory. Examination of migration pathway and phonon force constants suggests that the migrating atom tries to follow the bcc-hcp phase transition via the Burgers shear deformation. We propose that the formed energy local minimum with a bcc-like atomic environment between the two saddle points originates from the existence of high-temperature bec phase and is a feature of Group IV hcp metals with bcc-hcp phase transition. Computed diffusion coefficients are in favorable accord with experiments for hcp Ti.
机译:密度泛函理论揭示了在hcp-Ti基面内空位介导的自扩散具有能量等效双鞍点的异常能量途径。迁移途径和声子力常数的检查表明,迁移原子试图通过Burgers剪切变形遵循bcc-hcp相变。我们认为,在两个鞍点之间具有类似bcc原子环境的形成的能量局部最小值源自高温bec相的存在,并且是具有bcc-hcp相变的IV型hcp金属的特征。计算的扩散系数与hcp Ti的实验吻合良好。

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  • 来源
    《Physical review》 |2011年第22期|p.224104.1-224104.5|共5页
  • 作者单位

    Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Materials and Processes Laboratory, General Motors Research and Development Center, Warren, Michigan 48090, USA;

    Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

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  • 正文语种 eng
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  • 关键词

    self-diffusion in metals, semimetals, and alloys; transition state theory and statistical theories of raternconstants;

    机译:在金属;半金属和合金中的自扩散;常数的过渡态理论和统计理论;

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