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Ni晶界上金属和非金属元素的相互作用

方淑娟 石松鑫 祝令刚 周健

方淑娟, 石松鑫, 祝令刚, 等 . Ni晶界上金属和非金属元素的相互作用[J]. 北京航空航天大学学报, 2018, 44(4): 862-867. doi: 10.13700/j.bh.1001-5965.2017.0293
引用本文: 方淑娟, 石松鑫, 祝令刚, 等 . Ni晶界上金属和非金属元素的相互作用[J]. 北京航空航天大学学报, 2018, 44(4): 862-867. doi: 10.13700/j.bh.1001-5965.2017.0293
FANG Shujuan, SHI Songxin, ZHU Linggang, et al. Interaction between metallic and nonmetallic elements on grain boundary of nickel[J]. Journal of Beijing University of Aeronautics and Astronautics, 2018, 44(4): 862-867. doi: 10.13700/j.bh.1001-5965.2017.0293(in Chinese)
Citation: FANG Shujuan, SHI Songxin, ZHU Linggang, et al. Interaction between metallic and nonmetallic elements on grain boundary of nickel[J]. Journal of Beijing University of Aeronautics and Astronautics, 2018, 44(4): 862-867. doi: 10.13700/j.bh.1001-5965.2017.0293(in Chinese)

Ni晶界上金属和非金属元素的相互作用

doi: 10.13700/j.bh.1001-5965.2017.0293
基金项目: 

国家自然科学基金 51401009

国家自然科学基金 51571008

详细信息
    作者简介:

    方淑娟  女, 硕士研究生。主要研究方向:镍基高温合金

    祝令刚  男, 博士, 讲师。主要研究方向:材料的力学性能、缺陷结构以及材料中的物质扩散

    通讯作者:

    祝令刚, E-mail: lgzhu7@buaa.edu.cn

  • 中图分类号:  V252.2;O483;O77+1

Interaction between metallic and nonmetallic elements on grain boundary of nickel

Funds: 

National Natural Science Foundation of China 51401009

National Natural Science Foundation of China 51571008

More Information
  • 摘要:

    采用基于密度泛函理论的第一性原理计算方法,研究了常用合金化元素与非金属元素在晶界(GB)的偏析及其相互作用。选取2种类型的晶界结构进行研究:密排的晶界和较疏松的晶界。溶解能计算表明,金属和非金属元素在∑5晶界上均有明显的偏析行为,而在∑3晶界上的偏析现象不明显。通过计算常用过渡族合金化元素与非金属杂质C、H、O、N、B在各自最稳定位置的相互作用能,发现Ru、Re、W和Ta对O有强烈的排斥作用,因此对晶界抗氧化有益处;Ta排斥H,有抗晶界氢脆的效果。通过对金属元素与非金属元素在晶界上相互作用的系统研究,为Ni合金的晶界工程提供有价值的参考。

     

  • 图 1  2种晶界弛豫后沿[001]方向结构

    Figure 1.  Two relaxed grain boundary structures viewed along [001] direction

    图 2  溶解能随合金化元素占晶界不同原子层的变化

    Figure 2.  Variation of solution energy with alloying elements doped at different layers

    图 3  Σ5晶界平面上间隙位置

    Figure 3.  Doping sites at Σ5 GB interface plane

    图 4  金属与非金属元素在晶界上各自最稳定的位置

    Figure 4.  The most stable positions of metallic and nonmetallic elements on grain boundaries

    图 5  强偏析金属元素与非金属元素在∑5晶界上的相互作用能

    Figure 5.  Interaction energies between metallic elements with significant segregation tendency and nonmetallic elements on ∑5 grain boundary

    表  1  单个非金属原子占据Σ5晶界孔洞处不同位置的溶解能

    Table  1.   Solution energy of Σ5 grain boundary containing one nonmetallic atom at different sites on hollow of GB planeeV

    eV
    Σ5晶界间隙位置 EHsol ECsol EOsol ENsol EBsol
    1 -1.693 0.747 -1.165 -1.146 -0.899
    2 -1.691 0.583 -0.880 -1.683 -0.898
    3 -1.736 0.745 -1.539 -1.459 -0.899
    4 -1.736 0.744 -0.968 -1.459 -0.899
    5 -1.736 0.744 -1.541 -1.461 -0.900
    6 -1.736 0.743 -1.541 -1.462 -0.900
    下载: 导出CSV

    表  2  间隙原子在晶界和块体处的溶解能差值

    Table  2.   Solution energy differences of interstitial atoms at grain boundary and bulkeV

    eV
    晶界 间隙 H C O N B
    ∑3 o 0.280 0.038 0.562 1.235 -0.012
    t 0.008 0.067 0.078 0.073 0.070
    ∑5 o -0.281 -1.519 -2.111 -0.650 -1.857
    t -0.196 -0.474 -0.314 0.154 -0.394
    下载: 导出CSV
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出版历程
  • 收稿日期:  2017-05-09
  • 录用日期:  2017-06-12
  • 网络出版日期:  2018-04-20

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