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...

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Detalles Bibliográficos
Autores principales: Cao, Zhinan, Jin, Na, Ye, Jinwen, Du, Xu, Liu, Ying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9056961/
https://www.ncbi.nlm.nih.gov/pubmed/35517968
http://dx.doi.org/10.1039/d0ra06630c

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