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 20.42μB. The difference between spin-up electrons and spin-down electrons at the Fermi level markedly varies with different alloying elements; furthermore, the difference at EF in the Nb case is the highest.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2013, 30(12): 127104-127104.
MA Rui, XIE Quan, HUANG Jin, GUO Xiao-Tian, YAN Wan-Jun. First Principles Study on Elastic Constants, Ferromagnetism and Electronic Structures of Alloyed Fe3Si Doped with Mo, Ti or Nb. Chin. Phys. Lett., 2013, 30(12): 127104-127104.
2013, Vol. 30 
