First-principles calculations of LaNi4Al-H solid solution and hydrides

Acta Materialia

Volumn 54, Issue 2, 2006, Pages 465-472

  Zhang, R J ^a   Wang, Y M ^a   Chen, D M ^a   Yang, R ^a   Yang, K ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

Author keywords

Electronic structure; Formation energy; Hydrogen storage capacity; Plane wave pseudo potential

Indexed keywords

CARRIER CONCENTRATION; CRYSTALS; ELECTRONIC STRUCTURE; HYDRIDES; IONS; OPTIMIZATION; PHASE TRANSITIONS; SOLID SOLUTIONS;

FORMATION ENERGY; HYDROGEN STORAGE CAPACITY; IONICITY ANALYSIS; PLANE-WAVE PSEUDO-POTENTIAL;

LANTHANUM COMPOUNDS;

EID: 28944436381     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2005.09.027     Document Type: Article

References (39)

1. H. Nakamura, D. Nguyen-Manh, and D.G. Pettifor J Alloys Compd 281 1998 81
2. E.H. Kisi, E. Wu, and M. Kemali J Alloys Compd 330-332 2002 202
3. H.H. Van Mal, K.H.J. Buschow, and A.R. Miedema J Less-Common Met 35 1974 65
4. K.H.J. Buschow, P.C.P. Bouten, and A.R. Miedema Rep Prog Phys 45 1982 937
5. J.J.G. Willems Philips J Res 36 1984 1
6. A. Anani, A. Visintin, K. Petrov, S. Srinivasan, J.J. Reilly, and J.R. Johnson J Power Sources 47 1994 261
7. M.H. Mendelsohn, D.M. Gruen, and A.E. Dwight Mater Res Bull 13 1978 1221
8. W. Zhang, J. Cimato, and A.J. Goudy J Alloys Compd 201 1993 175
9. Y. Nakamura, H. Nakamura, S. Fujitani, and I. Yonezu J Alloys Compd 210 1994 299
10. D.V. Schur, S.Y. Zaginaichenko, Z.A. Matysina, I. Smityukh, and V.K. Pishuk J Alloys Compd 330-332 2002 70
11. H. Diaz, A. Percheron-Guegan, J.C. Achard, C. Chatillon, and J.C. Mathieu Int J Hydrogen Energy 445 1979 4
12. A. Percheron-Guegan, C. Lartigue, and J.C. Achard J Less-Common Met 74 1980 1
13. M.H. Mendelsohn, D.M. Gruen, and A.E. Dwight Nature 269 1977 45
14. H.L. Du, W.Y. Zhang, C.S. Wang, J.Z. Han, Y.C. Yang, and B. Chen Solid State Commun 128 2003 157
15. S.K. Malik, F.J. Arlinghaus, and W.E. Wallace Phys Rev B 25 1982 6488
16. M. Gupta J Less-Common Met 130 1987 219
17. M. Gupta J Alloys Compd 307 2000 290
18. A. Szajek, M. Jurczyk, and W. Rajewski J Alloys Compd 307 2000 290
19. K. Tatsumi, I. Tanaka, H. Inui, K. Tanaka, M. Yamaguchi, and H. Adachi Phys Rev B 64 2001 184105
20. J. Guo, W.L. Wei, S.Y. Ma, and Y.J. Gao Mater Sci Eng B 98 2003 21
21. M.D. Segall, J.D. Lindan Philip, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark J Phys: Condens Matter 14 2002 2717
22. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and D.J. Singh Phys Rev B 46 1992 6671
23. R.J. Zhang, Y.M. Wang, M.Q. Lu, D.S. Xu, and K. Yang Acta Mater 53 2005 3445
24. M. Gupta J Alloys Compd 293-295 1999 190
25. K. Tatsumi, I. Tanaka, K. Tanaka, H. Inui, M. Yamaguchi, and H. Adachi J Phys: Condens Matter 15 2003 6549
26. D. Vanderbilt Phys Rev B 41 1990 R7892
27. H. Smithson, C.A. Marianetti, D. Morgan, A. Van der Ven, A. Predith, and G. Ceder Phys Rev B 66 2002 144107
28. C. Wolverton, V. Ozolins, and M. Asta Phys Rev B 69 2004 144109
29. J.H. Wernick, and S. Geller Acta Crystallogr 12 1959 662
30. J.O. Jensen, and N.J. Bjerrum J Alloys Compd 293-295 1999 185
31. Zhang RJ, Wang YM, Lu MQ, Chen DM, Yang K. Mol Simul [in press].
32. J.L. Soubeyroux, A. Percheron-Guegan, and J.C. Achard J Less-Common Met 129 1987 181
33. A. Percheron-Guegan, C. Lartigue, and J.C. Achard J Less-Common Met 109 1985 287
34. M.D. Segall, C.J. Pickard, R. Shah, and M.C. Payne Mol Phys 89 1996 571
35. M.D. Segall, R. Shah, C.J. Pickard, and M.C. Payne Phys Rev B 54 1996 16317
36. R.Z. Huang, Y.M. Wang, J.Y. Wang, and Y.C. Zhou Acta Mater 52 2004 3499
37. R.S. Mulliken J Chem Phys 23 1955 1833
38. J.J. Murray, M.L. Post, and J.B. Taylor J Less-Common Met 80 1981 211
39. L.G. Hector, J.F. Herbst, and T.W. Capehart J Alloys Compd 353 2003 74