| Journal: | Brazilian journal of physics |
| Database: | PERIÓDICA |
| System number: | 000392508 |
| ISSN: | 0103-9733 |
| Authors: | Jiao, Zhen1 Liu, Qi-Jun1 Liu, Fu-Sheng1 Wng, Wen-Peng1 Wang, Yi-Gao1 Li, Yong1 Liu, Zheng-Tang2 |
| Institutions: | 1Southwest Jiaotong University, School of Physical Science and Technology, Chengdu, Sichuan. China 2Northwestern Polytechnical University, State Key Laboratory of Solidification Processing, Xi’an, Shaanxi. China |
| Year: | 2016 |
| Season: | Abr |
| Volumen: | 46 |
| Number: | 2 |
| Pages: | 213-219 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental, analítico |
| English abstract | We have investigated the structure, density of states, mechanical stability, elastic properties, and Debye temperature of tetragonal Nb2Al under high pressure using the generalized gradient approximation WC (GGA-WC) functional within density functional theory (DFT). Our obtained lattice constants were in good agreement with the reported experimental and theoretical data at zero pressure. The volume decreased with the increasing pressure. The effects of pressure on the electronic properties have been discussed. The elastic constants under pressure have been calculated, which all satisfied the stability criterion, meaning that tetragonal Nb2Al was mechanical stability from 0 to 100 GPa. Then, the mechanical properties including bulk modulus B, shear modulus G, Young’s modulus E, G/B, and Poisson’s ratio ν under pressure were determined using the Voigt-Reuss-Hill method. The G/B value suggested that tetragonal Nb2Al exhibited ductile behavior under pressure. Poisson’s ratio indicated that the interatomic forces in tetragonal Nb2Al were mainly central forces. Finally, the transverse, longitudinal, and average sound velocities and Debye temperature of tetragonal Nb2Al under pressure have been estimated |
| Disciplines: | Física y astronomía |
| Keyword: | Física de materia condensada, Densidad de estados, Aluminato de niobio, Propiedades elásticas, Teoría del funcional de la densidad (DFT), Alta presión |
| Keyword: | Physics and astronomy, Condensed matter physics, Density of states, Niobium aluminate, Elastic properties, High pressure, Density functional theory (DFT) |
| Full text: | Texto completo (Ver PDF) |
