Experimental Chemistry and Structural Stability of AlNb<sub>3</sub> Enabled by Antisite Defects Formation

Experimental Chemistry and Structural Stability of AlNb<sub>3</sub> Enabled by Antisite Defects Formation

First-principles evolutionary algorithms are employed to shed light on the phase stability of Al–Nb intermetallics. While the tetragonal Al<sub>3</sub>Nb and AlNb<sub>2</sub> structures are correctly identified as stable, the experimentally reported Laves phase of AlNb<sub...

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Bibliographic Details
Main Authors: Nikola Koutná, Petra Erdely, Siegfried Zöhrer, Robert Franz, Yong Du, Shuhong Liu, Paul H. Mayrhofer, David Holec
Format: Article
Language:English
Published: MDPI AG 2019-04-01
Series:Materials
Subjects:
ab initio
CALPHAD
phase stability
phonons
point defects
AlNb<sub>3</sub>
Online Access:https://www.mdpi.com/1996-1944/12/7/1104

Internet

https://www.mdpi.com/1996-1944/12/7/1104

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