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Experimental Chemistry and Structural Stability of AlNb(3) 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(3)Nb and AlNb(2) structures are correctly identified as stable, the experimentally reported Laves phase of AlNb(3) yields soft phonon modes implying its dynamic...

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Detalles Bibliográficos
Autores principales:	Koutná, Nikola, Erdely, Petra, Zöhrer, Siegfried, Franz, Robert, Du, Yong, Liu, Shuhong, Mayrhofer, Paul H., Holec, David
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6479385/ https://www.ncbi.nlm.nih.gov/pubmed/30987089 http://dx.doi.org/10.3390/ma12071104

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