| Revue: | Brazilian journal of physics |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000388330 |
| ISSN: | 0103-9733 |
| Autores: | Liu, Qi-Jun1 Liu, Fu-Sheng1 Liu, Zheng-Tang2 |
| Instituciones: | 1Southwest Jiaotong University, School of Physical Science and Technology, Chengdu, Sichuan. China 2Northwestern Polytechnical University, School of Materials Science and Engineering, Xi’an, Shaanxi. China |
| Año: | 2015 |
| Periodo: | Ago |
| Volumen: | 45 |
| Número: | 4 |
| Paginación: | 399-403 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Experimental, analítico |
| Resumen en inglés | Structural, elastic, mechanical, and electronic properties of monoclinic N2H5N3 at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N2H5N3 have been calculated and discussed. The obtained results show that monoclinic N2H5N3 is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N2H5N3 behaves in ductile nature with pressure ranging from 0 to 200 GPa |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física de materia condensada, Trinitruro de hidrazina monoclínico, Propiedades mecánicas, Teoría del funcional de la densidad (DFT) |
| Keyword: | Physics and astronomy, Condensed matter physics, Monoclinic hydrazine trinitride, Mechanical properties, Density functional theory (DFT) |
| Texte intégral: | Texto completo (Ver HTML) |
