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| Formato: | Artículo científico |
| Lenguaje: | en |
| Publicado: |
Sociedade Brasileira de Física
2015
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| Materias: | |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=46439703005 |
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- Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure Qi-Jun Liu Fu-Sheng Liu Zheng-Tang Liu Física, Astronomía y Matemáticas Density Pressure MonoclinicN2H5N3 functional theory Mechanical properties 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 monoclinicN2H5N3 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. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46439703005 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4 Vol.45