First-principles investigation of the concentration-dependent phase transition of Ce_xTh_(1-x) alloys

Hu C.-E.; Zeng Z.-Y.; Zhang L.Chen X.-R.Cai L.-C.

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First-principles investigation of the concentration-dependent phase transition of Ce_xTh_(1-x) alloys

机译：First-principles investigation of the concentration-dependent phase transition of Ce_xTh_(1-x) alloys

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We report a first-principles study of the structure and phase transition of Ce_xTh_(1-x) (x=0.0,0.2,0.43,0.5,0.6,0.76 and 1.00) alloys. The structural properties of Ce_xTh_(1-x) under pressure are well predicted. The fccbct (face-centered cubic to body-centered tetragonal) transition pressure decreases with the increasing Ce concentration in Ce _xTh_(1-x). The transition pressure as a function of the Ce concentration of the Ce_xTh_(1-x) alloys can be well described as a second-order polynomial: P=70.00-32.08x-22.93x2.

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来源
《Solid State Communications》 |2010年第48期|2362-2365|共4页
作者
Hu C.-E.; Zeng Z.-Y.; Zhang L.Chen X.-R.Cai L.-C.;
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作者单位

National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;

Institute of Atomic and Molecular Physics, Sichuan Universitéy, Chengdu 610065, China;

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正文语种英语
中图分类固体物理学;
关键词
A. Alloy; C. Phase transition; D. Density functional theory;

First-principles investigation of the concentration-dependent phase transition of Ce_xTh_(1-x) alloys

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