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Structural, mechanical and electronic properties and hardness of ionic vanadium dihydrides under pressure from first-principles computations
Based on a combination of the CALYPSO method for crystal structure prediction and first-principles calculations, we explore the crystal structures of VH(2) under the pressure range of 0−300 GPa. The cubic Fm-3m phase with regular VH(8) cubes is predicted to transform into orthorhombic Pnma structure...
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| Publicado no: | Sci Rep |
|---|---|
| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7264295/ https://ncbi.nlm.nih.gov/pubmed/32483252 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-020-65910-4 |
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