Stacking fault energy, yield stress anomaly, and twinnability of Ni3Al: A first principles study

doi:10.1088/1674-1056/24/7/077102

Abstract

Using first principles calculations combined with the quasiharmonic approach, we study the effects of temperature on the elastic constants, generalized stacking fault energies, and generalized planar fault energies of Ni₃Al. The antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies, and twinning energies decrease slightly with temperature. Temperature dependent anomalous yield stress of Ni₃Al is predicted by the energy-based criterion based on elastic anisotropy and antiphase boundary energies. It is found that p increases with temperature and this can give a more accurate description of the anomalous yield stress in Ni₃Al. Furthermore, the predicted twinnablity of Ni₃Al is also decreasing with temperature.

Keywords: Ni₃Al stacking fault energy anomalous yield stress twinnability

Received: 07 January 2015
Revised: 01 February 2015
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.20.Be	(Transition metals and alloys)
	73.20.At	(Surface states, band structure, electron density of states)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11104361 and 11304403) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. CQDXWL2014003 and CDJZR14328801).

Corresponding Authors: Wu Xiao-Zhi, Liu Qing
E-mail: xiaozhiwu@cqu.edu.cn;qingliu@cqu.edu.cn

Cite this article:

Liu Li-Li (刘利利), Wu Xiao-Zhi (吴小志), Wang Rui (王锐), Li Wei-Guo (李卫国), Liu Qing (刘庆) Stacking fault energy, yield stress anomaly, and twinnability of Ni₃Al: A first principles study 2015 Chin. Phys. B 24 077102

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Stacking fault energy, yield stress anomaly, and twinnability of Ni3Al: A first principles study

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Stacking fault energy, yield stress anomaly, and twinnability of Ni₃Al: A first principles study