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Ultrahigh pressure phase stability of AlB(2)-type and CaC(2)-type structures with respect to Fe(2)P-type and Ni(2)In-type structures of zirconia
Using density-functional theory, we have performed first-principles calculations to test the phase stability of the hexagonal AlB(2)-type and tetragonal CaC(2)-type phases at ultrahigh pressures with respect to the experimentally observed hexagonal Fe(2)P-type phase and the recently predicted (as po...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10575945/ https://www.ncbi.nlm.nih.gov/pubmed/37833497 http://dx.doi.org/10.1038/s41598-023-44508-6 |