The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC
文献类型：期刊论文
| 作者 | Chen, Jun-Jun1,2,3; Duan, Ji-Zheng1,2,3; Wang, Cang-Long1,2,3; Duan, Wen-Shan1,2,3; Yang, Lei1,2,3,4
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| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
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| 出版日期 | 2014-02-01 |
| 卷号 | 82页码:521-524 |
| 关键词 | Max Phase First Principle Vacancy Formation Energy |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2013.08.008 |
| 文献子类 | Article |
| 英文摘要 | The monovacancy formation energies of each element Nb, Ge and C in the MAX phase Nb2GeC are obtained by ab initio calculation in the present paper. It is noted that the vacancy of each element has a slight effect on the hybridization bonding. If there is a vacancy of either Ge or C, the hybridization bonding will be slightly reduced. However, if there is a Nb vacancy, the hybridization bonding will be increased between the d-orbital and p-orbital. In contrast, the vacancies can substantially reduce the conductivity of the MAX phase Nb2GeC. It is also noted that if there is a vacancy of either Ge or C, the hardness of the Nb2GeC decreases, while it is increased if there is a Nb vacancy. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS关键词 | M(N+1)AX(N) PHASES ; CARBIDES |
| 资助项目 | China National Natural Science Foundation[91026005] ; China National Natural Science Foundation[61162017] ; China National Natural Science Foundation[11304324] ; China National Natural Science Foundation[11275156] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000327533300071 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/49647]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Duan, Wen-Shan |
| 作者单位 | 1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China 2.Northwest Normal Univ, Joint Lab Atom & Mol Phys NWNU & IMP CAS, Lanzhou 730070, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 4.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Jun-Jun,Duan, Ji-Zheng,Wang, Cang-Long,et al. The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,82:521-524. |
| APA | Chen, Jun-Jun,Duan, Ji-Zheng,Wang, Cang-Long,Duan, Wen-Shan,&Yang, Lei.(2014).The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC.COMPUTATIONAL MATERIALS SCIENCE,82,521-524. |
| MLA | Chen, Jun-Jun,et al."The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC".COMPUTATIONAL MATERIALS SCIENCE 82(2014):521-524. |
入库方式： OAI收割
来源：近代物理研究所
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