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First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC
First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC. The results show that the co-doping of nitrogen and aluminum narrows the lattice constant and nitrogen could enhance the sta...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056961/ https://www.ncbi.nlm.nih.gov/pubmed/35517968 http://dx.doi.org/10.1039/d0ra06630c |