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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

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