First Principles Study on Elastic Constants, Ferromagnetism and Electronic Structures of Alloyed Fe3Si Doped with Mo, Ti or Nb
作者： Rui Ma , Quan Xie , Jin Huang , Xiao-Tian Guo , Wan-Jun Yan
DOI: 10.1088/0256-307X/30/12/127104
关键词:
摘要: Elastic constants, ferromagnetism and electronic structures of Fe11MoSi4, Fe11TiSi4, Fe11NbSi4 are studied by first-principles calculations with density functional theory (DFT). It is found that the ductility Fe3Si could be obviously improved addition Ti. The G/B0 Fe11TiSi4 0.483, which means it ductile. strong interaction Fe 3d–Ti 3d intensifies metallic character. However, has optimal ferromagnetism. total magnetic moments 20.42μB. difference between spin-up electrons spin-down at Fermi level markedly varies different alloying elements; furthermore, EF in Nb case highest.
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