Re对Ni3Al屈服强度及断裂强度影响的第一原理研究
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作者单位:

中国民航大学中欧航空工程师学院,天津300300

作者简介:

通讯作者:

胡雪兰,博士,教授,E-mail: huxlemma@163.com。

中图分类号:

V250.3

基金项目:

中央高校基本业务经费(3122018Z004)资助项目。


Effect of Re on Yield Strength and Fracture Strength of Ni3Al Based on First-Principles Study
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Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China

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    摘要:

    为了满足航空发动机热端部件材料力学性能的不断提高,应用基于密度泛函理论的第一原理方法,研究了Re对Ni3Al金属间化合物力学强度的影响。通过建立掺杂Re前后Ni3Al的滑移模型和断裂模型,计算了晶胞的不稳定堆垛层错能γUS和断裂能γC,进而判断Re对Ni3Al屈服强度和断裂强度的影响。另外根据经验判据,γC/γUS值可表征材料的韧脆性。计算结果表明,Re的掺杂增大了Ni3Al [112ˉ](111)[11ˉ0](111)两个滑移系下的γUS,使得滑移系不易开动,不易使Ni3Al发生塑性变形,增大了Ni3Al的屈服强度。Re增大了Ni3Al在密排面处的断裂能,使得其不易在密排面发生断裂,增大了断裂强度。关于改善Ni3Al的韧性,Re的掺杂对于密排面上不同滑移方向的影响具有一定的差别。此研究工作可为改善航空发动机单晶叶片的力学性能提供理论基础。

    Abstract:

    In order to meet the continuous progress of the mechanical properties of aeroengine hot-end components, the effects of Re on the mechanical strength of Ni3Al intermetallics are investigated by the first-principles calculation based on density functional theory. By establishing the slip model and fracture model of Ni3Al before and after doping Re, unstable stacking fault energy γUS and fracture energy γC are calculated, and then the effects of Re on the yield strength and fracture strength of Ni3Al are determined. In addition, according to empirical criteria, the γC/γUS value can characterize the toughness or brittleness of materials. The results show that Re augments γUS in the two slip systems [112](111) and [11ˉ0](111) of Ni3Al, indicating Re makes them difficult to move. Thus Re makes Ni3Al difficult to perform the plastic deformation and enhances its yield strength. Furthermore, Re augments γC at the close-packed surface of Ni3Al, making it difficult to fracture at the surface and enhancing its fracture strength. Regarding to improving the toughness of Ni3Al, Re has different effects in the different slip directions at the close-packed surface. The research can provide the theoretical basis for improving the mechanical properties of single crystal blades of aeroengines.

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胡雪兰,卢睿智,王智隆,王梦媛,王亚如. Re对Ni3Al屈服强度及断裂强度影响的第一原理研究[J].南京航空航天大学学报,2021,53(1):125-129

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  • 收稿日期:2020-05-23
  • 最后修改日期:2021-01-03
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  • 在线发布日期: 2021-02-05
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