First Principles Study on Elastic Constants, Ferromagnetism and Electronic Structures of Alloyed Fe<sub>3</sub>Si Doped with Mo, Ti or Nb

doi:10.1088/0256-307X/30/12/127104

Chin. Phys. Lett.

2013, Vol. 30

Issue (12): 127104 DOI: 10.1088/0256-307X/30/12/127104

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

First Principles Study on Elastic Constants, Ferromagnetism and Electronic Structures of Alloyed Fe₃Si Doped with Mo, Ti or Nb

MA Rui^1,2, XIE Quan^1**, HUANG Jin¹, GUO Xiao-Tian³, YAN Wan-Jun³

¹College of Science, Guizhou University, Guiyang 550025
²College of Materials and Metallurgy, Guizhou University, Guiyang 550025
³Department of Physics and Electronic Science, Anshun University, Anshun 561000

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MA Rui, XIE Quan, HUANG Jin et al 2013 Chin. Phys. Lett. 30 127104

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Abstract Elastic constants, ferromagnetism and electronic structures of Fe₁₁MoSi₄, Fe₁₁TiSi₄, and Fe₁₁NbSi₄ are studied by first-principles calculations with density functional theory (DFT). It is found that the ductility of Fe₃Si could be obviously improved with the addition of Ti. The G/B₀ of Fe₁₁TiSi₄ is 0.483, which means that it is ductile. The strong interaction of Fe 3d–Ti 3d intensifies the metallic character. However, Fe₁₁NbSi₄ has the optimal ferromagnetism. The total magnetic moments of the Fe₁₁NbSi₄ is 20.42μ_B. The difference between spin-up electrons and spin-down electrons at the Fermi level markedly varies with different alloying elements; furthermore, the difference at E_F in the Nb case is the highest.

Received: 25 July 2013 Published: 13 December 2013

PACS:	71.20.Lp	(Intermetallic compounds)
	75.50.Bb	(Fe and its alloys)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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	MA Rui
	XIE Quan
	HUANG Jin
	GUO Xiao-Tian
	YAN Wan-Jun

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