Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm)

doi:10.1088/1674-1056/19/12/126001

Abstract This paper investigates the structural stability of intermetallics R₃Ni_13-xCo_xB₂ (R=Y, Nd and Sm) with Nd₃Ni₁₃B₂-type structure and the site preferences of the transition element Co by using a series of interatomic pair potentials. The space group remains unchanged upon substitution of Co for Ni in R₃Ni_13-xCo_xB₂ and the calculated lattice constants are found to agree with reports in literatures. The calculated cohesive energy curves show that Co atoms substitute for Ni with a strong preference for the 3g sites and the order of site preference is 3g, 4h and 6i. Moreover, the total and partial phonon densities of states are first evaluated for the R₃Ni₁₃B₂ compounds with the hexagonal Nd₃Ni₁₃B₂-type structure.

Keywords: interatomic potentials site preference crystal structure lattice inversion

Received: 29 March 2010
Revised: 03 June 2010
Accepted manuscript online:

PACS:	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	61.50.Lt	(Crystal binding; cohesive energy)
	61.66.Dk	(Alloys )
	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	65.40.G-	(Other thermodynamical quantities)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2006CB605101) and the National Natural Science Foundation of China (Grant No. 50971024).

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Qian Ping (钱萍), Liu Jiu-Li (刘九丽), Shen Jiang (申江), Bai Li-Jun (白丽君), Ran Qiong (冉琼), Wang Yun-Liang (王云良) Site preference and thermodynamic properties of R₃Ni_13-xCo_xB₂ (R=Y, Nd and Sm) 2010 Chin. Phys. B 19 126001

[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 S141 (in Chinese)
[6]	Strnat K J and Strnat R M W 1991 J. Magn. Magn. Mater. 100 38
[7]	Hadjipanayis G C 1999 J. Magn. Magn. Mater. 200 373
[8]	Rhodes P and Wohlfarth E P 1963 Proc. R. Soc. Lond. Ser. A 273 247
[9]	Uebayashi K, Terao K and Yamada H 2002 J. Alloys Compounds 346 47
[10]	Kuz'ma Yu V and Bilonizhko N S 1981 Dopov. Akad. Nauk. Ukr. RSR Ser. A: Fiz.-Mat. Tekh. Nauki 10 87
[11]	Kuz'ma Yu B, Bilonizhko N S, Chaban N F and Chernyak G V 1983 J. Less-Common Met. 90 217
[12]	Chen Y, Liu Q L, Liang J K, Chen X L, Shen B G and Huang F 1999 Appl. Phys. Lett. 74 856
[13]	Chen Y, Li X, Chen X L, Liang J K, Rao G H, Shen B G, Liu Q L, Jin L P and Wang M Z 2000 Chem. Mater. 12 1240
[14]	Rillo C, Arauzo A, Plugaru N, Hlil E K, Rub'hin J and Bartolomé J 2007 J. Magn. Magn. Mater. 316 166
[15]	Bartolomé J, Plugaru N, Campo J, Rub'hin J, Hlil E K, Rillo C and Arauzo A 2007 J. Alloys Compd. 442 11
[16]	Plugaru N, Rub'hin J and Bartolomé J 2005 Phys. Rev. B 71 024433
[17]	Plugaru N, Rub'hin J, Bartolomé J and Piquer C 2005 J. Magn. Magn. Mater. 290–291 1564
[18]	Plugaru N, Rub'hin J, Bartolomé J, Campo J, Cuello G J, Tovar M and Prokhnenko O 2007 J. Magn. Magn. Mater. 316 e438
[19]	Parthe E and Chabot B 1984 Handbook on the Physics and Chemistry of Rare Earths (Amsterdam: Elsevier Science) Vol. 6 p. 113
[20]	Qian P, Chen N X and Shen J 2005 Solid State Commun. 134 771
[21]	Chang H, Chen N X, Liang J K and Rao G H 2002 J. Phys: Condens. Matter 14 1
[22]	Shen J, Qian P and Chen N X 2005 Model. Simul. Mater. Sci. Eng. 13 239
[23]	Chen N X, Shen J and Wang X L 2003 J. Alloy Compd. 359 91
[24]	Li W X, Cao L Z, Shen J, Chen N X, Liu B D, Wang J L, Wu G H, Yang F M and Li Y X 2003 J. Appl. Phys. 93 6921
[25]	Tian H J, Qian P, Shen J and Chen N X 2008 Comput. Mater. Sci. 44 702
[26]	Qian P, Wang Q L, Chen N X and Shen J 2006 J. Phys. D: Appl. Phys. 39 1197
[27]	Chen N X and Ren G B 1992 Phys. Rev. B 45 8177
[28]	Chen N X, Chen Z D and Wei Y C 1997 Phys. Rev. E 55 R5
[29]	Shen J, Wang Y, Chen N X and Wu Y 2000 Prog. Nat. Sci. 10 502
[30]	Ni X D, Chen N X and Shen J 2001 J. Mater. Res. 16 344
[31]	Melchionna S, Ciccotti G and Holian B L 1993 Mol. Phys. 78 553

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Site preference and thermodynamic properties of R3Ni13-xCoxB2 (R=Y, Nd and Sm)

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Site preference and thermodynamic properties of R₃Ni_13-xCo_xB₂ (R=Y, Nd and Sm)