An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases

We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed employing density-functional theory (DFT) as imple...

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Detalles Bibliográficos
Autores principales: Miháliková, Ivana, Friák, Martin, Koutná, Nikola, Holec, David, Šob, Mojmír
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539047/
https://www.ncbi.nlm.nih.gov/pubmed/31052537
http://dx.doi.org/10.3390/ma12091430

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539047/
https://www.ncbi.nlm.nih.gov/pubmed/31052537
http://dx.doi.org/10.3390/ma12091430

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