An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo Polymorphs

An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe2AlCo 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 2 AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of Fe 2...

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Bibliographic Details
Main Authors: Martin Friák, Sabina Oweisová, Jana Pavlů, David Holec, Mojmír Šob
Format: Article
Language:English
Published: MDPI AG 2018-08-01
Series:Materials
Subjects:
CoAlFe2
AlCoFe2
Fe2CoAl
AlFe2Co
Heusler
disorder
ab initio
stability
elasticity
Online Access:http://www.mdpi.com/1996-1944/11/9/1543

Internet

http://www.mdpi.com/1996-1944/11/9/1543

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