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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...

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Detalles Bibliográficos
Autores principales: Al-Khatatbeh, Yahya, Tarawneh, Khaldoun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
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