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	Structural stability, site preference and lattice vibrations of RFe12-xTax (R = Tb, Dy, Ho)
	Shen, J ; Qian, P ; Chen, NX
	2010-05-06 ; 2010-05-06
关键词	interatomic potentials phase stability site preference lattice vibration NEUTRON POWDER DIFFRACTION FIELD-ION MICROSCOPY MAGNETIC-PROPERTIES PHASE-STABILITY RARE-EARTH LU ALLOYS FE TI ER Chemistry, Physical Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering
中文摘要	An investigation of the structural and vibrational properties of RFe12-xTax(R=Tb, Dy, Ho) compounds has been performed by a series of interatomic pair potentials obtained through the lattice inversion method. Calculated results show Ta atoms can stabilize RFe12-xTax with ThMn12-type structure, and Ta atoms substitute for Fe with a strong preference for the 8i sites. The phase stability of the intermetallics RFe12-xTax is tested by many means including random atom shift, global deformation and high temperature disturbance under the control of the pair potentials. The calculated lattice parameters are corresponding to the experimental results. In particular, the phonon densities of states for RFe11.5Ta0.5 are first evaluated. A qualitative analysis is carried out with the relevant potentials for the vibrational modes, which makes it possible to predict some properties related to lattice vibration. © 2004 Elsevier B.V. All rights reserved.
语种	英语 ; 英语
出版者	ELSEVIER SCIENCE SA ; LAUSANNE ; PO BOX 564, 1001 LAUSANNE, SWITZERLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/15105]
专题	清华大学
推荐引用方式 GB/T 7714	Shen, J,Qian, P,Chen, NX. Structural stability, site preference and lattice vibrations of RFe12-xTax (R = Tb, Dy, Ho)[J],2010, 2010.
APA	Shen, J,Qian, P,&Chen, NX.(2010).Structural stability, site preference and lattice vibrations of RFe12-xTax (R = Tb, Dy, Ho)..
MLA	Shen, J,et al."Structural stability, site preference and lattice vibrations of RFe12-xTax (R = Tb, Dy, Ho)".(2010).

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