| 合金化元素在B2-NiTi中占位的第一原理计算 |
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| 引用本文： | 胡艳军,李英.合金化元素在B2-NiTi中占位的第一原理计算[J].东莞理工学院学报,2007,14(3):22-25. |
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| 作者姓名： | 胡艳军 李英 |
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| 作者单位： | 广东医学院,物理教研室,广东东莞,523808 |
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| 基金项目： | 本文作者感谢湖南大学彭平教授课题组提供的CASTP计算软件及理论和技术的指导. |
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| 摘 要： | 基于密度泛函理论,采用第一原理赝势平面波方法-CASTEP程序,计算了NiTi-M(M=Pd、Au、Hf、Pt、Zr)合金体系的几何与电子结构.通过合金形成热的计算分析发现:Pt优先占据B2-NiTi晶体中Ni原子位,Pd、Au、Hf和Zr则优先占据Ti原子位.通过对这些元素合金化后形成的Ni7Ti8M和Ni8Ti7M晶体结构的电子态密度的分析,说明了Pd、Au、Hf、Pt、Zr在B2-NiTi中的占位优先趋势.
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| 关 键 词： | 第一原理 合金化 占位 |
| 文章编号： | 1009-0312（2007）03-0022-04 |
| 收稿时间： | 2006-09-24 |
| 修稿时间： | 2006-09-24 |
First Principle Calculation on Site Preference of Ternary Addition to B2-NiTi Intermetallic Compound |
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| HU Yan-jun,LI Ying.First Principle Calculation on Site Preference of Ternary Addition to B2-NiTi Intermetallic Compound[J].Journal of Dongguan Institute of Technology,2007,14(3):22-25. |
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| Authors: | HU Yan-jun LI Ying |
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| Institution: | Department of Physics, Guangdong Medical College, Dongguan 523808, China |
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| Abstract: | Site substitutions of M(M=Pd,Au,Hf,Pt and Zr)elements in NiTi intermetallic compound were investigated by using the first principle method based on plane-wave pseudopotential theory.By calculating the formation energy of NiTi alloyed by M clement,the site preferences were studied.The results show that Pt mainly substitutes for the Hi site in NiTi,Pd,Au,Hf and Zr mainly substitute for Ti site in NiTi.From the above results,a reasonable explanation is given based on the analysis of the states density of Ni7Ti8M and Ni8Ti7M crystal. |
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| Keywords: | B2-NiTi |
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