First-principles Study of NiAl Alloyed with Rare Earth Element Ce

材料科学技术（英）, 2011, 27(8): 719-724.

First-principles Study of NiAl Alloyed with Rare Earth Element Ce

^1, , ^2, , ^3, , ^4, , ^5, , ^6,

1.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

2.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

3.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

4.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

5.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

6.Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

基金项目: This work was financially supported by the National Natural Science Foundation of China(50871035)

关键词： NiAl合金 , 稀土元素 , 第一原理 , 密度泛函理论 , 铈 , 弹性常数 , 电子性质 , 计算结果

First-principles Study of NiAl Alloyed with Rare Earth Element Ce

Keywords： Point defects , Electronic states , First-principles ,

The structural, elastic, and electronic properties of NiAI alloyed with rare earth element （REE） Ce have been investigated by using density functional theory （DFT）. It is found that Ce has a strong AI site preference and causes lattice distortion of NiAI. The calculation of elastic constants shows that Ce increased both the hardness and the ductility of NiAI, which could be explained by the formation of new ionic bonds between AI （and Ni） and Ce and the enhancement of covalent bonds in NisAl7Ce. Our results are in good agreement with the available experimental data and other theoretical results.

参考文献

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