Intrinsic defects in and electronic properties of θ-Al13Fe4: an ab initio DFT study

θ-Al13Fe4 exhibits a rich variety of crystal physics. It contains twenty crystallographically different atomic species with a diversity of chemical coordination. An understanding of its structural and physical properties is a prerequisite for controlling its formation and its use. Here we investigat...

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Veröffentlicht in:	JPhys materials 2019-02, Vol.2 (1)
Hauptverfasser:	Fang, C M, Dinsdale, A, Que, Z P, Fan, Z
Format:	Artikel
Sprache:	eng
Schlagworte:	Al Aluminum base alloys Chemical reactions Clustering Crystal defects Crystallography Density functional theory density-functional theory calculations First principles intrinsic defects Iron Lattice parameters Lattice vacancies magnetic properties Magnetism Mechanical properties phase stability Physical properties Solidification Structural models Thermodynamic models
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