First-principles calculations of LaNi5-xSnxHy  intermetallics and intermediate phase

doi:10.1016/S1006-7191(08)60106-4

Abstract

Abstract:

The crystal and electronic structures of LaNi_4.75Sn_0.25 intermetallics and LaNi_4.5Sn_0.5H_y (y=2.0, 2.5) intermediate phase have been investigated by the full-potential linearized augmented plane wave (FP-LAPW) method. Hydrogen occupation sites in LaNi_4.5Sn_0.5H_y have been determined based on Westlake$'$s criterions: (1) the minimum hole radius is 0.04~nm; (2) the minimum H-H distance is 0.21~nm; as well as geometry optimizations and internal coordinates optimizations. We find that hydrogen atoms prefer to occupy the 12n^*, 6m, 12o, 6m^*sites in LaNi_4.5Sn_0.5H_2.0 and the 6m^*, 4h, 6m, 12o, 12n^* sites in LaNi_4.5Sn_0.5H_2.5. The specific coordinates of hydrogen atoms in LaNi_4.5Sn_0.5H_y are also determined. The results show that hydrogen atoms tend to keep away from tin atoms. The maximum hydrogen content decreases compared with LaNi₅. The interactions between Sn and Ni with H play a dominate role in the stability of LaNi_4.5Sn_0.5-H system. Lattice expansion and increment of Fermi energy E _F show that both Sn and H atoms decrease structural stability of these alloys.

Key words: Rare-earth intermetallics, Hydrogen storage, Site occupancy, Electronic structure

Dong CHEN,Jingdong CHEN,Yinglu ZHAO,Hailiang HUO,Benhai YU,Deheng SHI. First-principles calculations of LaNi_5-xSn_xH_y intermetallics and intermediate phase[J]. Acta Metallurgica Sinica (English Letters), 2009, 22(5): 330-338.

References

[1] I. Kitagawa, K. Terao, M. Aoki and H. Yamada, J Phys: Condens Matter 9 (1997) 231.
[2] F. Cuevas, J. M. Joubert, M. Latroche and A.Percheron-Guégan, Appl Phys A 72 (2001) 225.
[3] Z. Dehouche, N. Grimard, F. Laurencelle, J. Goyette and T.K. Bose, J Alloys Compd 399 (2005) 224.
[4] E. Willers, M. Wanner and M. Groll, J Alloys Compd 293-295 (1999) 915.
[5] J.G. Park, K.J. Jang, P.S. Lee and J.Y. Lee, Int J Hydrogen Energy 26 (2001) 701.
[6] R.C. Bowman Jr, C.H. Luo, C.C. Ahn, C.K. Witham and B.Fultz, J Alloys Compd 217 (1995) 185.
[7] D.M. Chen, L. Chen, K. Yang, M. Tong, R.B. Long, W.S. Sun and Y.Y. Li, J Alloys Compd 293-295 (1999) 724.
[8] S.W. Lambert, D. Chandra, W.N. Cathey, F.E. Lynch and R.C.Bowman Jr, J Alloys Compd 187 (1992) 113.
[9] M.P.S. Kumar, W.L. Zhang, K. Petrov, A.A. Rostmi, S.Srinivasan, G.D. Adzic, J.R. Johnson, J.J. Reilly and H.S. Lim, J Electrochem Soc 142 (1995) 3424.
[10] J.M. Joubert, M. Latroche, R.C. Bowman Jr, A.Percheron-Guégan and F. Bourée-Vigneron, Appl Phys A 74 (2002) 1037.
[11] S. Luo, J.D. Clewley, T.B. Flanagan, R.C. Bowman Jr and L.A. Wade, J Alloys Compd 267 (1998) 171.
[12] D. Chen, T. Gao, G..X. Li, J.J. Zhou and L.J. Tang, Solid State Commun 141 (2007) 378
[13] M.X. Yuan and J.W. Han, Acta Scientiarum Naturalium University Nankaiensis 31 (1998) 84 (in Chinese).
[14] R.C. Bowman Jr, C.A. Lindensmith, S. Luo, T.B. Flanagan and T. Vogt, J Alloys Compd 330-332 (2002) 271.
[15] R.C. Bowman, Jr., NASA meeting, Pasadena, CA, Oct. 23--28,2005.
[16] E.C. Souza and E.A. Ticianelli, J Braz Chem Soc 14 (2003) 544.
[17] H.P. Zheng and S.J. Lin, J Phys Conf Series 29 (2006) 129.
[18] M. Gupta, J Less--Common Met 130 (1987) 219.
[19] M. Gupta, J Alloys Compd 293-295 (1999) 190.
[20] A. Szajek, M. Jurczyk and W. Rajewski, J Alloys Compd 307 (2000) 290.
[21] K. Tatsumi, I. Tanaka, H. Inui, K. Tanaka, M. Yamaguchi and H. Adachi, Phys Rev B 64 (2001) 184105.
[22] R.J. Zhang, Y.M. Wang, M.Q. Lu, D.S. Xu and K. Yang, Acta Mater 53 (2005) 3445.
[23] Y. Nakamura, R.C. Bowman Jr and E. Akiba, Mater Res Soc Symp Proc 837 (2005) N1.8.1.
[24] T. Kabutomori, H. Takeda, Y. Wakisaka and K. Ohnishi, J Jpn Inst Met 59 (1995) 219.
[25] M. Wasz, P. Desch and R. Schwarz, Philos Mag A 74 (1996) 15.
[26] D.G. Westlake, J Less-Common Met 91 (1983) 275.
[27] P. Ravindran, P. Vajeeston, R. Vidya, A. Kjekshus and H.Fjellvag, Phys Rev Lett 89 (2002) 106403.
[28] E. E. Krasovskii, Phys Rev B 56 (1997) 12866.
[29] J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett.77 (1996) 3865.
[30] H. Hellman, Einfuhrung in Die Quantumchemie, Deuticke,Leipzig, 1937.
[31] R.P. Feynman, Phys Rev B 56 (1939) 340.
[32] H.J. Monkhorst and J.D. Pack, Phys Rev B 13 (1976) 5188.
[33] K. Schwarz and P. Blaha, Comput Mater Sci 28 (2003) 259.
[34] S. Luo, T.B. Flanagan and R.C. Bowman Jr, J Alloys Compd 330-332 (2002) 531.
[35] J.C. Crivello and M. Gupta, J Alloys Compd 356-357 (2003) 151.
[36] J.B. Yang, C.Y. Tai, G.K. Marasinghe, G.D. Waddill, O.A.Pringle and W.J. James, J Appl Phys 89 (2001) 7311.
[37] J.W. Oh, C.Y. Kim, K.S. Nahm and K.S. Sim, J Alloys Compd 278 (1998) 270.
[38] K. Tatsumi, I. Tanaka, K. Tanaka, H. Inui, M. Yamaguchi,H. Adachi and M. Masataka, J Phys: Condens Matter 15 (2003) 6549.
[39] M. Gupta, Int J Quantum Chem 77 (2000) 982.
[40] Q.M. Hu, D.S. Xu, R. Yang and D. Li, Phys Rev B 66 (2002) 064201.
[41] R.J. Zhang, Y.M. Wang, D.M. Chen, R. Yang and K. Yang, Acta Mater 54 (2006) 465.

First-principles calculations of LaNi_5-xSn_xH_y intermetallics and intermediate phase

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