The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC

被引：13
作者：
Chen, Jun-Jun [1 ,2 ,3 ]
Duan, Ji-Zheng [1 ,2 ,3 ]
Wang, Cang-Long [1 ,2 ,3 ]
Duan, Wen-Shan [1 ,2 ,3 ]
Yang, Lei [1 ,2 ,3 ,4 ]
机构：
[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
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 82卷
关键词：
MAX phase; First principle; Vacancy formation energy; M(N+1)AX(N); PHASES;
D O I：
10.1016/j.commatsci.2013.08.008
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
引用
收藏
页码：521 / 524
页数：4
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