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

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.