钢铁研究学报(英文版), 2017, 24(3): 328-334.

The segregation behavior of alloying elements X (X=Zr,V,Cr,Mn,Mo,W,Nb,Y) on the ferrite (100)/TiC(100) interface has been investigated using first principles method,and the work of separation and interface energy of ferrite/TiC interfaces alloyed by these elements were also analyzed.The results indicated that all these alloying additives except Y were thermodynamically favorable because of the negative segregation energy,showing that they have the tendency to segregate to the ferrite/TiC interface.When the Fe atom in the ferrite/TiC interface is replaced by Y,Zr,or Nb,the adhesive strength of the interface will be weakened due to the lower separation work,larger interfacial energy,and weaker electron effects.However,the introduction of Cr,Mo,W,Mn and V will improve the stability of the ferrite/TiC interface through strong interaction between these elements and C,and Crdoped interface is the most stable structure.Therefore,the Cr,Mo,W,Mn and V in ferrite side of the interface can effectively promote ferrite heterogeneous nucleation on TiC surface to form fine ferrite grain.
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引用: . 钢铁研究学报(英文版), 2017, 24(3): 328-334. doi: 
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