| Hf、Zr添加对TiNi合金Ms点影响的电子结构分析 |
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| 引用本文： | 齐民,崔琳,王晓东,杨大智.Hf、Zr添加对TiNi合金Ms点影响的电子结构分析[J].大连理工大学学报,2005,45(3):357-361. |
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| 作者姓名： | 齐民 崔琳 王晓东 杨大智 |
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| 作者单位： | 大连理工大学,材料工程系,辽宁,大连,116024 |
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| 基金项目： | 国家高技术研究发展计划(863计划) |
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| 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．
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| 关 键 词： | TiNi合金 马氏体转变温度 团簇模型 离散变分法 |
| 文章编号： | 1000-8608(2005)03-0357-05 |
Analysis of electronic structure for effect of Hf, Zr addition on Ms of TiNi alloys |
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| QI Min,CUI Lin,WANG Xiao-dong,YANG Da-zhi.Analysis of electronic structure for effect of Hf, Zr addition on Ms of TiNi alloys[J].Journal of Dalian University of Technology,2005,45(3):357-361. |
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| Authors: | QI Min CUI Lin WANG Xiao-dong YANG Da-zhi |
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| Abstract: | 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. |
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| Keywords: | TiNi alloys martensite transformation temperature cluster model discrete variational method |
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