Abstract:
:Phase transitions in amorphous alloys under pressure are an important fundamental problem. Here we report on a first-principles study that reproduces the recently discovered pressure-induced crystallization of amorphous Ce100-xAlx (x<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.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Wu M,Tse JS,Wang SY,Wang CZ,Jiang JZdoi
10.1038/ncomms7493subject
Has Abstractpub_date
2015-03-09 00:00:00pages
6493issn
2041-1723pii
ncomms7493journal_volume
6pub_type
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