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

Internet

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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