Hf、Zr添加对TiNi合金M_s点影响的电子结构分析  

Analysis of electronic structure for effect of Hf, Zr addition on M_s of TiNi alloys

作　　者：齐民[1] 崔琳[1] 王晓东[1] 杨大智[1] 

机构地区：[1]大连理工大学材料工程系,辽宁大连116024

出　　处：《大连理工大学学报》2005年第3期357-361,共5页Journal of Dalian University of Technology

基　　金：国家高技术"863"资助项目(2002AA326010).

摘　　要：通过构建TiNi合金的团簇模型,利用离散变分法从电子层次研究了Hf、Zr添加对TiNi合金马氏体转变温度的影响.计算结果表明:少量Hf、Zr原子引入提高了母相单胞最强键的键级,并且随着Hf、Zr添加量的增加,其母相最强键的键级增大.同时,母相单胞(110)面的电荷密度也示出了其键的变化情况.少量Hf、Zr添加对TiNi合金马氏体转变温度的影响还可通过(110)面费米能级处的态密度大小来反映.By using the discrete variational method and constructing cluster model, the effect of a little Hf, Zr addition on martensite transformation temperature of TiNi alloy was investigated in electronic level. It is found that the bond order of the strongest bond in the clusters is promoted by introducing Hf, Zr and the magnitude of bond order is ascendant with the increase of number of Hf, Zr atom in the cluster. At the same time, contour plots of valence charge density on the parent (110) plane show the variety on bond. The change of martensite transformation temperature of TiNi alloy with Hf, Zr concentrations can be reflected by the value of the density of states at the Fermi level for the (110) crystal plane.

关 键 词：TINI合金 HF Zr 结构分析 MS点 转变温度 离散变分法 电子层次 计算结果 变化情况 电荷密度 费米能级 马氏体 簇模型 母相 添加量 态密度 键级 单胞 

分 类 号：TG139.6[一般工业技术—材料科学与工程] TN248.5[金属学及工艺—合金]