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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2016
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Materias: | |
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 |