Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

doi:10.1088/1674-1056/20/7/076104

Abstract The effects of Fe substitution for Co on the structural stability and the site preference of intermetallics Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ with a hexagonal Ce$_{2}$Ni$_{7}$-type structure are studied by using a series of interatomic pair potentials. In Nd$_{2}$Co$_{7 - x}$Fe$_{x}$, Fe atoms are substituted for Co atoms with a strong preference for the 6h sites and the order of site preference is 6h, 4e, 4f, 2a, and 12k. Calculated lattice parameters are found to be consistent with the reported results in the literature. The variation behaviour of the Curie temperature of Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ is explained qualitatively by the exchange interaction model. The properties related to lattice vibration, such as phonon density of states and Debye temperature, are first evaluated for the Nd$_{2}$Co$_{7 - x}$Fe$_{x}$ compounds.

Keywords: interatomic potentials site preference crystal structure lattice inversion

Received: 30 December 2010
Revised: 02 March 2011
Accepted manuscript online:

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

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Qian Ping(钱萍), Liu Jiu-Li (刘九丽), Hu Yao-Wen(胡耀文), Bai Li-Jun(白丽君), and Shen Jiang(申江) Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x 2011 Chin. Phys. B 20 076104

[1]	Luo H Z, Jia L, Li Y X, Meng F B, Shen J, Chen N X, Wu G H and Yang F M 2005 Acta Phys. Sin. 54 5246 (in Chinese)
[2]	Gong Y M, Lan Z H, Yan Y, Du X B, Wang W Q, Wang X F, Su F, Lu L, Zhang Z S, Jin H M and Wen G H 2008 Chin. Phys. B 17 1130
[3]	Meng F B,Guo H J, Liu G D, Liu H Y, Dai X F, Luo H Z, Li Y X, Chen J L and Wu G H 2009 Chin. Phys. B 18 3031
[4]	Wang W Q, Xu S F, Xu Q Y, Zhang W L and Chen D F 2006 Acta Phys. Sin. 55 3531 (in Chinese)
[5]	Chen Y and Shen J 2009 Acta Phys. Sin. 58 S146 (in Chinese)
[6]	Parth'e E and Chabot B 1984 Handbook on the Physics and Chemistry of Rare Earths (Amsterdam: Elsevier Science) 7 186
[7]	Khan Y 1974 Acta Crystallogr. B 30 1533
[8]	Buschow K H J and van Stapele R P 1970 J. Appl. Phys. 41 4066
[9]	Uebayashi K, Terao K and Yamada H 2002 J. Alloys Compounds 346 47
[10]	Rillo C, Arauzo A, Plugaru N, Hlil E K, Rub'hin J and Bartolom'e J 2007 J. Magn. Magn. Mater. 316 166
[11]	Bartolom'e J, Plugaru N, Campo J, Rub'hin J, Hlil E K, Rillo C and Arauzo A 2007 J. Alloys Comp. 442 11
[12]	Plugaru N, Rub'hin J and Bartolom'e J 2005 Phys. Rev. B 71 024433
[13]	Plugaru N, Rub'hin J, Bartolom'e J and Piquer C 2005 J. Magn. Magn. Mater. 290—291 1564
[14]	Plugaru N , Rub'hin J , Bartolom'e J, Campo J, Cuello G J, Tovar M and Prokhnenko O 2007 J. Magn. Magn. Mater. 316 e438
[15]	Qian P, Wang Q L, Chen N X and Shen J 2006 J. Phys. D: Appl. Phys. 39 1197
[16]	Qian P, Liu J L, Shen J, Bai L J, Ran Q and Wang Y L 2010 Chin. Phys. B 19 126001
[17]	Carlsson A E, Gelatt C D and Ehrenreich H 1980 Phil. Mag. A 41 241
[18]	Chen N X and Ren G B 1992 Phys. Rev. B 45 8177
[19]	Chen N X, Chen Z D and Wei Y C 1997 Phys. Rev. E 55 R5
[20]	Shen J, Qian P and Chen N X 2005 Model. Simul. Mater. Sci. Eng. 13 239
[21]	Yang Y Q, Rao G H, Wang T, Li J B, Luo J, Liu G Y, Chen X J and Zhao J L 2010 J. Alloys Compd. 506 766
[22]	Andreev A V, Bartashevich M I, Deryagin A V, Zadvorkin S M and Tarasov E N 1988 Phys. Met. Metallogr. 65 61
[23]	Bartashevish M I, Goto T and Yamaguchi M 1992 J. Magn. Magn. Mater. 111 83
[24]	Rao G H, Wu S, Yan X H, Zhang Y L, Tang W H and Liang J K 1993 J. Alloys Compd. 202 101
[25]	Qian P, Hu Q Y and Shen J 2009 J. Solid State Chem. 182 3289
[26]	Qian P, Hu Q Y, Shen J, Feng Y, Pan H Y and Hu P 2010 Model. Simul. Mater. Sci. Eng. 18 045002

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Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd2Co7 - xFex

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Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd₂Co_{7 - x}Fe_x