Origin of pressure-induced crystallization of Ce75Al25 metallic glass.
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.
1] International Center for New-Structured Materials, State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China [2] School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China [3] Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2.
Min
0000000237858129
M
Wu
1] International Center for New-Structured Materials, State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China [2] School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China [3] Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, Canada S7N 5E2 [4] State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.
John S
JS
Tse
Shanghai Ultra-Precision Optical Manufacturing Engineering Center, Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China.
S Y
SY
Wang
Ames Laboratory, A506 Zaffarano, ISU, Ames, Iowa 50011, USA.
C Z
CZ
Wang
1] International Center for New-Structured Materials, State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China [2] School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
J Z
JZ
Jiang