Effects of alloying elements X( X = Zr,V,Cr,Mn,Mo,W,Nb,Y) on ferrite/TiC heterogeneous nucleation interface: first-principles study  

作　　者：Hui-hui Xiong Heng-hua Zhang Hui-ning Zhang Yang Zhou 

机构地区：[1]State Key Laboratory of Advanced Special Steel,Shanghai Key Laboratory of Advanced Ferrometallurgy,School of Materials Science and Engineering,Shanghai University [2]School of Metallurgy and Chemical Engineering,Jiangxi University of Science and Technology

出　　处：《Journal of Iron and Steel Research International》2017年第3期328-334,共7页

基　　金：financially sponsored by National Natural Science Foundation of China(51304053)

摘　　要：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 Cr-doped 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.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 Cr-doped 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.

关 键 词：Fe/TiC interface Alloying element Heterogeneous nucleation SEGREGATION FIRST-PRINCIPLES 

分 类 号：TG142.1[一般工业技术—材料科学与工程]