First principles study of stability, mechanical, and electronic properties of chromium silicides

doi:10.1088/1674-1056/27/10/107102

Abstract

Through the first principles calculations, the chemical stability, mechanical, and electronic properties of chromium silicides are predicted. Estimating enthalpies and binding energies, density state density and electron density distribution are combined to analyse the thermodynamic stability and physical properties of chrome-silicon binary compounds. The chromium silicide includes Cr₃Si, Cr₅Si₃, CrSi, and CrSi₂. The chemical stability and the information about electronic structure, mechanical properties, Debye temperature, and anisotropy properties are obtained by density functional theory and Debye quasi-harmonic approximation. Meanwhile, the calculation of elastic modulus shows that Cr₃Si has the highest body modulus value (251 GPa) and CrSi₂ possesses the highest shear modulus (169.5 GPa) and Young's modulus (394.9 GPa). In addition, the Debye temperature and the speed of sound of these Cr-Si compounds are also calculated. Since the calculated bulk modulus is different from Young's modulus anisotropy index, and also different from Young's modulus of a three-dimensional surface shape, the different mechanical anisotropies of all the compounds are obtained.

Keywords: density functional theory electronic structures mechanical properties anisotropy

Received: 17 May 2018
Revised: 03 July 2018
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.23.-k	(Electronic structure of disordered solids)
	62.20.-x	(Mechanical properties of solids)
	75.30.Gw	(Magnetic anisotropy)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 51265019).

Corresponding Authors: De-Hong Lu
E-mail: ldhongkust@126.com

Cite this article:

Bo Ren(任博), De-Hong Lu(卢德宏), Rong Zhou(周荣), De-Peng Ji(姬德朋), Ming-Yu Hu(胡明钰), Jing Feng(冯晶) First principles study of stability, mechanical, and electronic properties of chromium silicides 2018 Chin. Phys. B 27 107102

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First principles study of stability, mechanical, and electronic properties of chromium silicides

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