A New Superhard Phase and Physical Properties of ZrB(3) from First-Principles Calculations

Using the first-principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a novel monoclinic C2/m structure for ZrB(3), which is more energetically favorable than the previously proposed FeB(3)-, TcP(3)-, MoB(3)-, WB(3)-, and OsB(3)-type structures in the...

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Detalles Bibliográficos
Autores principales: Zhang, Gangtai, Bai, Tingting, Zhao, Yaru, Hu, Yanfei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512525/
https://www.ncbi.nlm.nih.gov/pubmed/28773831
http://dx.doi.org/10.3390/ma9080703

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5512525/
https://www.ncbi.nlm.nih.gov/pubmed/28773831
http://dx.doi.org/10.3390/ma9080703

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