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An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe(2)AlCo Polymorphs

We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe [Formula: see text] AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of F...

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Detalles Bibliográficos
Autores principales:	Friák, Martin, Oweisová, Sabina, Pavlů, Jana, Holec, David, Šob, Mojmír
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6164954/ https://www.ncbi.nlm.nih.gov/pubmed/30150535 http://dx.doi.org/10.3390/ma11091543

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