MoTa合金点缺陷和迁移性能的第一性原理研究
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渭南师范学院物理与电气工程学院物理系

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TQ127

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陕西省教育厅科研资助项目(12JK0991)


The Point Defects and Migration Mechanisms in MoTa alloy: a First-Principles Study
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    摘要:

    基于密度泛函理论的第一性原理平面波赝势方法研究了B2型MoTa合金三种缺陷(空位、反位缺陷和自间隙原子)的形成和迁移机制.根据能量最小观点,三种缺陷形成由难到易程度依次为:反位、空位缺陷和自间隙原子.在MoTa合金的六种迁移方式中,尽管 一步跳所需迁移能最低,但其迁移结果打破了系统局部有序性.[010]一步跳和[011]一步跳迁移结果保持了系统局部有序性,但需较高的迁移能.所以[010]一步跳和[011]一步跳将分别被[010]共面六步跳或[100]不共面六步跳和[011]共面六步跳所替代.

    Abstract:

    Using the first-principles plane-wave pseudopotential method based on the density functional theory, the formation and migration mechanisms of three different point defects (mono-vacancy, anti-site defect and interstitial atom) in B2-type MoTa alloy were studied. The mono-vacancy, anti-site defect and interstital atom are formed respectively from difficult to easy, acording to minimization of the formation energy. In six migration mechanisms of Mo and Ta mono-vacancies, one jump is the most favorable due to its lowest migration energies,but it will cause a disorder in the alloy. [010] one jump and [011] one jump can maintain the ordered property of the alloy but require higher migration energies,so the [010] one jump and [011] one jump should be replaced by straight [010] six jumps or bent [010] six jumps and straight [011] six jumps,respectively.

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安博. MoTa合金点缺陷和迁移性能的第一性原理研究[J]. 科学技术与工程, 2014, 14(28): .
An Bo. The Point Defects and Migration Mechanisms in MoTa alloy: a First-Principles Study[J]. Science Technology and Engineering,2014,14(28).

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  • 收稿日期:2014-05-02
  • 最后修改日期:2014-09-10
  • 录用日期:2014-06-19
  • 在线发布日期: 2014-10-08
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