First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

doi:10.1088/1674-1056/ab7440

Abstract

For B2 NiAl and NiTi intermetallic compounds, the ideal stress-strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C₆₆. The shear failure under {110}<111> shear deformation occurring in process of tension may result in a small ideal tensile strength (~2 GPa) for NiTi. The unlikeness in the ideal strength of NiAl and NiTi alloys is discussed based on the charge density difference.

Keywords: ideal strength stress-strain elastic constants first-principles calculation NiAl and NiTi charge density difference

Received: 07 August 2019
Revised: 30 December 2019
Accepted manuscript online:

PACS:	62.20.de	(Elastic moduli)
	64.70.qd	(Thermodynamics and statistical mechanics)
	74.20.Pq	(Electronic structure calculations)

Fund:

Project supported by the Science Challenge Project, China (Grant No. TZ2018002) and the Fundamental Research Funds for the Central Universities, China (Grant No. FRF-TP-18-013A3).

Corresponding Authors: Fu-Yang Tian, Xiao-Dong Ni
E-mail: fuyang@ustb.edu.cn;nixiaodong@ustb.edu.cn

Cite this article:

Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东) First-principles investigation on ideal strength of B2 NiAl and NiTi alloys 2020 Chin. Phys. B 29 036201

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First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

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