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Origin of pressure-induced crystallization of Ce75Al25 metallic glass

TitleOrigin of pressure-induced crystallization of Ce75Al25 metallic glass
Publication TypeJournal Article
Year of Publication2015
AuthorsWu, M, Tse, JS, Wang, SY, Wang, CZ, Jiang, JZ
JournalNature Communications
Date Published03
Type of ArticleArticle
ISBN Number2041-1723
Accession NumberWOS:000352697500002
Keywordsal, atomic packing, augmented-wave method, density, disorder, dynamics, order, ultrasoft pseudopotentials

25) alloys and reveals an atomistic transformation mechanism. Contrary to common belief, pressure-induced devitrification of an amorphous Ce-Al alloy is not due to the Ce 4f delocalization that is expected to bring the size of Ce atoms closer to that of Al atoms. Our theoretical results show that the Bader volume of Ce is always larger than that of Al. A continuous increase in the relative Ce/Al Bader volume leads to favourable conditions for forming a close-packed structure at high pressure. The results also show that the Hume-Rothery rules are not applicable to describe the structures of substitutional alloys at high pressure. This study provides a new perspective on the electron distribution in lanthanide alloys under the application of pressure.

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Exploratory Theory

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Structures and Dynamics