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Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT
The structure, thermodynamic and mechanical properties of becquerelite mineral, Ca(UO(2))(6)O(4)(OH)(6)·8H(2)O, were studied by means of theoretical solid-state calculations based on density functional theory using plane waves and pseudopotentials. The positions of the hydrogen atoms in the unit cel...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9082112/ https://www.ncbi.nlm.nih.gov/pubmed/35539173 http://dx.doi.org/10.1039/c8ra04678f |