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

作　　者：MA Rui XIE Quan HUANG Jin GUO Xiao-Tian YAN Wan-Jun 马瑞;谢泉;黄晋;郭笑天;闫万珺(College of Science,Guizhou University,Guiyang 550025;College of Materials and Metallurgy,Guizhou University,Guiyang 550025;Department of Physics and Electronic Science,Anshun University,Anshun 561000)

机构地区：[1]College of Science,Guizhou University,Guiyang 550025 [2]College of Materials and Metallurgy,Guizhou University,Guiyang 550025 [3]Department of Physics and Electronic Science,Anshun University,Anshun 561000

出　　处：《Chinese Physics Letters》2013年第12期120-122,共3页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 61264004;the Natural Science Foundation of Guizhou Province(J[2012]2120);the Special Fund for Construction of Sci-Tech Innovative Talents Team of Guizhou([2011]4002).

摘　　要：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.

关 键 词：ALLOYING DUCTILE ductility 

分 类 号：TG1[金属学及工艺—金属学]