First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni3Al intermetallics

doi:10.1088/1674-1056/25/10/107104

Abstract The effects of boron and carbon on the structural, elastic, and electronic properties of both Ni solution and Ni₃Al intermetallics are investigated using first-principles calculations. The results agree well with theoretical and experimental data from previous studies and are analyzed based on the density of states and charge density. It is found that both boron and carbon are inclined to occupy the Ni-rich interstices in Ni₃Al, which gives rise to a cubic interstitial phase. In addition, the interstitial boron and carbon have different effects on the elastic moduli of Ni and Ni₃Al. The calculation results for the G/B and Poisson's ratios further demonstrate that interstitial boron and carbon can both reduce the brittleness of Ni, thereby increasing its ductility. Meanwhile, boron can also enhance the ductility of the Ni₃Al while carbon hardly has an effect on its brittleness or ductility.

Keywords: Ni₃Al first-principles calculation elastic constant elastic modulus

Received: 08 April 2016
Revised: 06 July 2016
Accepted manuscript online:

PACS:	71.20.Lp	(Intermetallic compounds)
	31.15.es	(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
	62.20.D-	(Elasticity)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606402).

Corresponding Authors: Chong-Yu Wang
E-mail: cywang@mail.tsinghua.edu.cn

Cite this article:

Meng-Li Huang(黄梦礼), Chong-Yu Wang(王崇愚) First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni₃Al intermetallics 2016 Chin. Phys. B 25 107104

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First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni3Al intermetallics

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First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni₃Al intermetallics