Site preferences and lattice vibrations of Nd6Fe13-xTxSi(T = Co, Ni)

doi:10.1088/1674-1056/24/10/103402

Abstract The site preferences of the rare earth intermetallics Nd₆Fe_13-xT_xSi (T= Co, Ni) are investigated by using interatomic pair potentials which are converted from a lattice-inversion method. Calculation shows that the order of the site preference of Co is 4d, 16k, 16l₁, and 16l₂ and that of Ni is 16l₂, 16l₁, 16k, and 4d in Nd₆Fe_13-xT_xSi. Calculated lattice and positional parameters are found to agree with those reported in the literature. Furthermore, the phonon density of states for Nd₆Fe_13-xT_xSi is also evaluated, and a qualitative analysis featuring the coordination and the relevant potentials is carried out.

Keywords: interatomic potentials site preference lattice dynamics

Received: 12 March 2015
Revised: 16 July 2015
Accepted manuscript online:

PACS:	34.20.Cf	(Interatomic potentials and forces)
	61.66.Bi	(Elemental solids)
	61.66.Dk	(Alloys )

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11272048 and 50971024) and the National Key Basic Research Program of China (Grant No. 2011CB606401).

Corresponding Authors: Huang Tian-Shun
E-mail: tshuang09@163.com

Cite this article:

Huang Tian-Shun (黄天顺), Cheng Hai-Xia (成海霞), Wang Xiao-Xu (王晓旭), Zhang Zhen-Feng (张振峰), An Zhi-Wei (安志伟), Zhang Guo-Hua (张国华) Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni) 2015 Chin. Phys. B 24 103402

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Site preferences and lattice vibrations of Nd6Fe13-xTxSi(T = Co, Ni)

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Site preferences and lattice vibrations of Nd₆Fe_13-xT_xSi(T = Co, Ni)