First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni-Al alloys

Journal of Non-Crystalline Solids

Volumn 353, Issue 27, 2007, Pages 2638-2645

  Zhu, Jiang Bo ^a   Wang, Shun ^a   Qiao, Ming Hua ^a   Wang, Wen Ning ^a   Fan, Kang Nian ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

Liquid alloys and liquid metals

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC STRUCTURE; LIQUID METALS; MOLECULAR DYNAMICS; NICKEL ALLOYS;

CORRELATION FUNCTIONS; LIQUID ALLOYS; STRUCTURE FACTORS;

AMORPHOUS ALLOYS;

EID: 34347359614     PISSN: 00223093     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnoncrysol.2007.05.004     Document Type: Article

References (55)

1. Mansour A.N., Dmitrienko A., and Soldatov A.V. Phys. Rev. B 55 (1997) 15531
2. Hu H.R., Qiao M.H., Wang S., Fan K.N., Li H.X., Zong B.N., and Zhang X.X. J. Catal. 221 (2004) 612
3. Liu B., Qiao M.H., Deng J.F., Fan K.N., Zhang X.X., and Zong B.N. J. Catal. 204 (2001) 512
4. Li H.X., Wang W.J., and Deng J.F. J. Catal. 191 (2000) 257
5. Lei H., Song Z., Tan D.L., Bao X.H., Mu X.H., Zong B.N., and Min E.Z. Appl. Catal. A 214 (2001) 69
6. Hu H.R., Qiao M.H., Pei Y., Fan K.N., Li H.X., Zong B.N., and Zhang X.X. Appl. Catal. A 252 (2003) 173
7. Chen X.Y., Hu H.R., Liu B., Qiao M.H., Fan K.N., and He H.Y. J. Catal. 220 (2003) 254
8. Drelinkiewicz A., Hasik M., and Kloc M. Catal. Lett. 64 (2000) 41
9. Asta M., Morgan D., Hoyt J.J., Sadigh B., Althoff J.D., de Fontaine D., and Foiles S.M. Phys. Rev. B 59 (1999) 14271
10. Asta M., Ozolins V., Hoyt J.J., and Schilfgaarde M.V. Phys. Rev. B 64 (2001) 020201
11. Li H., and Pederiva F. Phys. Rev. B 68 (2003) 054210
12. Jakse N., Lebacq O., and Pasturel A. Phys. Rev. Lett. 93 (2004) 207801
13. Jakse N., Lebacq O., and Pasturel A. J. Chem. Phys. 123 (2005) 104508
14. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
15. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
16. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
17. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
18. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
19. Pasquarello A., Laasonen K., Car R., Lee C.Y., and Vanderbilt D. Phys. Rev. Lett. 69 (1992) 1982
20. Kirchhoff F., Holender J.M., and Gillan M.J. Phys. Rev. B 54 (1996) 190
21. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
22. Kresse G., and Hafner J. Phys. Rev. B 55 (1997) 7539
23. Kirchoff F., Kresse G., and Gillan M.J. Phys. Rev. B 57 (1998) 10482
24. Alfe D., and Gillan M.J. Phys. Rev. Lett. 81 (1998) 5161
25. Alfe D., Gillan M.J., and Price G.D. Nature (London) 401 (1999) 462
26. Alfe D., Kresse G., and Gillan M.J. Phys. Rev. B 61 (2000) 132
27. Genser O., and Hafner J. J. Phys.: Condens. Matter 13 (2001) 981
28. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
29. Dismukes J.P., Ekstrom L., and Paff R.J. J. Phys. Chem. 68 (1964) 3021
30. David R.L. CRC Handbook of Chemistry and Physics (1992-1993), CRC Press, London 4
31. Pena E.Y., Mejia M., Reyes J.A., Valladares R.M., Alvarez F., and Valladares A. J. Non-Cryst. Solids 338&340 (2004) 258
32. Blaineau S., and Jund P. Phys. Rev. B 67 (2003) 094204
33. Eunjung K., Manish J., and James R.C. J. Chem. Phys. 117 (2002) 3476
34. Shimojo F., Hoshino K., and Zempo Y. J. Non-Cryst. Solids 388 (2002) 312
35. Warren B.E. X-ray Diffraction (1969), Addison-Wesley, Reading, MA
36. Cowley J.M. Phys. Rev. 77 (1950) 667
37. Singh B.E., and Sommer F. Rep. Prog. Phys. 60 (1997) 57
38. MeGreevy R.L., Baranyai A., and Ruff I. Phys. Chem. Liq. 16 (1986) 47
39. Honeycutt J.D., and Andersen H.C. J. Phys. Chem. 91 (1987) 4950
40. Maret M., Pomme T., Pasturel A., and Chieux P. Phys. Rev. B 42 (1990) 1598
41. Jakse N., and Pasturel A. J. Chem. Phys. 120 (2002) 6124
42. Rasamny M., Weinert M., Fernando G.W., and Watson R.E. Phys. Rev. B 64 (2001) 144107
43. Freel J., Pieters W.J.M., and Anderson R.B. J. Catal. 14 (1969) 247
44. Candy J.P., Fouilloux P., Vedrine J.C., and Imelik B. C.R. Acad. Sci. 288 (1979) 97
45. Noya E.G., Rey C., and Gallego L.J. J. Non-Cryst. Solids 298 (2002) 60
46. Woychik C.G., Lowndes D.H., and Massalski T.B. Acta Metall. 33 (1985) 1861
47. Alonso J.A., and Lopez J.M. Mater. Lett. 4 (1986) 316
48. Sheng H.W., He J.H., and Ma E. Phys. Rev. B 65 (2002) 184203
49. Caprion D., and Schober H.R. J. Chem. Phys. 117 (2002) 2814
50. Xu C.Y., Zhang T., Wu A.L., and Zhang X.R. Acta Metall. Sin. 38 (2002) 321
51. Wang L., Zhang Y.N., Yang H., and Chen Y. Phys. Lett. A 317 (2003) 489
52. Qi L., Zhang H.F., and Hu Z.Q. Intermetallics 12 (2004) 1191
53. Pei Q.X., Lu C., and Fu M.W. J. Phys.: Condens. Matter 16 (2004) 4203
54. Kart H.H., Uludogan M., Cagin T., and Tomak M. J. Non-Cryst. Solids 342 (2004) 6
55. Chui Y.H., and Chan K.Y. Chem. Phys. Lett. 408 (2005) 49