| First-principles study of electronic properties and stability of Nb5SiB2（001） surface |
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| 引用本文： | 许昱江子,尚家香,王福合.First-principles study of electronic properties and stability of Nb5SiB2（001） surface[J].中国物理 B,2011,20(3):37101-037101. |
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| 作者姓名： | 许昱江子 尚家香 王福合 |
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| 作者单位： | [1]Key Laboratory of Aerospace Materials and Performance （Ministry of Education）, School of Materials Science and Engineering, Beihang University, Beijing 100191, China [2]Department of Physics, Capital Normal University,. Beijing 100048, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 50771004). |
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| 摘 要： | The density functional calculations are performed to study the electronic structure and stability of Nb 5 SiB 2(001) surface with different terminations.The calculated cleavage energies along the(001) planes in Nb 5 SiB 2 are 5.015 J · m 2 and 6.593 J · m 2 with the break of Nb-Si and Nb-NbB bonds,respectively.There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy:the larger the cleavage energy,the larger the surface relaxation.Moreover,the surface stability of the Nb 5 SiB 2(001) with different terminations has been investigated by the chemical potential phase diagram.From a thermodynamics point of view,the four terminations can be stabilized under different conditions.In chemical potential space,NbB(Nb) and Nb(Si) terminations are just stable in a small area,whereas Si(Nb) and Nb(NbB) terminations are stable in a large area(the letters in brackets represent the subsurface atoms).
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| 关 键 词： | first principles Nb 5 SiB 2 surface electronic properties surface stability |
| 收稿时间： | 2010-10-04 |
First-principles study of electronic properties and stability of Nb5SiB2 (001) surface |
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| Xu Yu-Jiang-Zi,Shang Jia-Xiang and Wang Fu-He.First-principles study of electronic properties and stability of Nb5SiB2 (001) surface[J].Chinese Physics B,2011,20(3):37101-037101. |
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| Authors: | Xu Yu-Jiang-Zi Shang Jia-Xiang and Wang Fu-He |
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| Institution: | Key Laboratory of Aerospace Materials and Performance (Ministry of Educatio14), School of Materials Science and Engineering, Beihang University, Beijing 100191, China;Key Laboratory of Aerospace Materials and Performance (Ministry of Educatio14), School of Materials Science and Engineering, Beihang University, Beijing 100191, China;Department of Physics, Capital Normal University, Beijing 100048, China |
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| Abstract: | The density functional calculations are performed to study the electronic structure and stability of Nb5SiB2 (001) surface with different terminations. The calculated cleavage energies along the (001) planes in Nb5SiB2 are 5.015 ·m-2 and 6.593 J·m-2 with the break of Nb--Si and Nb--NbB bonds, respectively. There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy: the larger the cleavage energy, the larger the surface relaxation. Moreover, the surface stability of the Nb5SiB2 (001) with different terminations has been investigated by the chemical potential phase diagram. From a thermodynamics point of view, the four terminations can be stabilized under different conditions. In chemical potential space, NbB (Nb) and Nb (Si) terminations are just stable in a small area, whereas Si (Nb) and Nb (NbB) terminations are stable in a large area (the letters in brackets represent the subsurface atoms). |
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| Keywords: | first principles Nb5SiB2 surface electronic properties surface stability |
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