Kohn-Sham ab initio molecular dynamics study of liquid A1 near melting

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 13, 2004, Pages

  Alemany, M M G ^a   Gallego, L J ^b   González, David J ^c,d  

^a University of Minnesota   (United States)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^c QUEEN S UNIVERSITY   (Canada)

^d UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON; LIQUID; MELTING POINT; MOLECULAR DYNAMICS; RELIABILITY; THERMODYNAMICS;

EID: 42749101739     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.134206     Document Type: Article

References (55)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. G. Kresse, J. Non-Cryst. Solids 205-207, 833, (1996).
4. J. D. Chai, D. Stroud, J. Hafner, and G. Kresse, Phys. Rev. B 67, 104205 (2003).
5. D. Alfe and M. J. Gillan, Phys. Rev. Lett. 81, 5161 (1998).
6. R. Stadler, D. Alfe, G. Kresse, G. A. de Wijs, and M. J. Gillan, J. Non-Cryst. Solids 250-252, 82 (1999).
7. G. Kresse, J. Non-Cryst. Solids 312-314, 52 (2002).
8. D. J. González, L. E. González, J. M. López, and M. J. Stott, J. Chem. Phys. 115, 2373 (2001); Phys. Rev. B 65, 184201 (2002).
9. D. J. González, L. E. González, J. M. López, and M. J. Stott, J. Chem. Phys. 115, 2373 (2001); Phys. Rev. B 65, 184201 (2002).
10. D. J. González, L. E. González, J. M. López, and M. J. Stott, J. Non-Cryst. Solids 312-314, 110 (2002).
11. S. Takeda, S. Harada, S. Tamaki, and Y. Waseda, J. Phys. Soc. Jpn. 60, 2241 (1991).
12. Y. Waseda, The Structure of Non-Crystalline Materials (McGraw-Hill, New York, 1980).
13. IAMP database of SCM-LIQ, Tohoku University. URL: http://www.iamp.tohoku. ac.jp/database/scm
14. T. Scopigno, U. Balucani, G. Ruocco, and F. Sette, Phys. Rev. E 63, 011210 (2000).
15. G. Jacucci, R. Taylor, A. Tenenbaum, and N. van Doan, J. Phys. F: Met. Phys. 11, 783 (1981); J. Blanco, D. J. González, L. E. González, J. M. López, and M. J. Stott, Phys. Rev. E 67, 041204 (2003).
16. G. Jacucci, R. Taylor, A. Tenenbaum, and N. van Doan, J. Phys. F: Met. Phys. 11, 783 (1981); J. Blanco, D. J. González, L. E. González, J. M. López, and M. J. Stott, Phys. Rev. E 67, 041204 (2003).
17. J. Hafner and W. Jank, Phys. Rev. B 42, 11 530 (1990).
18. I. Ebbsjo, T. Kinell, and J. Waller, J. Phys. C 13, 1865 (1980).
19. J. A. Anta, B. J. Jesson, and P. A. Madden, Phys. Rev. B 58, 6124 (1998).
20. P. L. Silvestrelli, Phys. Rev. B 60, 16382 (1999).
21. P. E. Blochl and M. Parrinello, Phys. Rev. B 45, 9413 (1992).
22. J. F. Benage, W. R. Shanahan, and M. S. Murillo, Phys. Rev. Lett. 83, 2953 (1999).
23. G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B 26, 4199 (1982); D. R. Hamann, ibid. 40, 2980 (1989).
24. G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B 26, 4199 (1982); D. R. Hamann, ibid. 40, 2980 (1989).
25. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996).
26. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996).
27. J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 6134 (1988); R. M. Wentzcovitch and J. L. Martins, Solid State Commun. 78, 831 (1991); N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992); J. R. Chelikowsky and N. Binggeli, Solid State Commun, 88, 381 (1993).
28. J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 6134 (1988); R. M. Wentzcovitch and J. L. Martins, Solid State Commun. 78, 831 (1991); N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992); J. R. Chelikowsky and N. Binggeli, Solid State Commun, 88, 381 (1993).
29. J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 6134 (1988); R. M. Wentzcovitch and J. L. Martins, Solid State Commun. 78, 831 (1991); N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992); J. R. Chelikowsky and N. Binggeli, Solid State Commun, 88, 381 (1993).
30. J. L. Martins and M. L. Cohen, Phys. Rev. B 37, 6134 (1988); R. M. Wentzcovitch and J. L. Martins, Solid State Commun. 78, 831 (1991); N. Binggeli, J. L. Martins, and J. R. Chelikowsky, Phys. Rev. Lett. 68, 2956 (1992); J. R. Chelikowsky and N. Binggeli, Solid State Commun, 88, 381 (1993).
31. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
32. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
33. N. Troullier and J. L. Martins, Phys. Rev, B 43, 1993 (1991).
34. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
35. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
36. F. Shimojo, Y. Zempo, K. Hoshino, and M. Watabe, J. Non-Cryst. Solids 205-207, 983 (1996); G. Kresse and J. Hafner, Phys. Rev. B 55, 7539 (1997).
37. F. Shimojo, Y. Zempo, K. Hoshino, and M. Watabe, J. Non-Cryst. Solids 205-207, 983 (1996); G. Kresse and J. Hafner, Phys. Rev. B 55, 7539 (1997).
38. J. Chelikowsky, J. Derby, V. Godlevsky, M. Jain, and J. Y. Raty, J. Phys.: Condens. Matter 13, R817 (2001).
39. D. Beeman, J. Comput. Phys. 20, 130 (1976).
40. U. Balucani and M. Zoppi, Dynamics of the Liquid State (Clarendon, Oxford, 1994).
41. U. Balucani, A. Torcini, and R. Vallauri, Phys. Rev. A 46, 2159 (1992); U. Balucani, A. Torcini, and R. Vallauri, Phys. Rev. B 47, 3011 (1993).
42. U. Balucani, A. Torcini, and R. Vallauri, Phys. Rev. A 46, 2159 (1992); U. Balucani, A. Torcini, and R. Vallauri, Phys. Rev. B 47, 3011 (1993).
43. M. M. G. Alemany, J. Casas, C. Rey, L. E. González, and L. J. Gallego, Phys. Rev. E 56, 6818 (1997); J. Casas, D. J. González, and L. E. Gonzalez, Phys. Rev. B 60, 10094 (1999).
44. M. M. G. Alemany, J. Casas, C. Rey, L. E. González, and L. J. Gallego, Phys. Rev. E 56, 6818 (1997); J. Casas, D. J. González, and L. E. Gonzalez, Phys. Rev. B 60, 10094 (1999).
45. H. J. Seemann and F. K. Klein, Z. Angew. Math. Phys. 19, 368 (1965).
46. B. J. Palmer, Phys. Rev. E 49, 359 (1994).
47. U. Balucani, J. P. Brodholt, P. Jedlovszky, and R. Vallauri, Phys. Rev. E 62, 2971 (2000).
48. M. Shimoji and T. Itami, Atomic Transport in Liquid Metals (Trans. Tech. Publications, Switzerland, 1986).
49. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
50. P. L. Silvestrelli, A. Alavi, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 77, 3149 (1996); P. L. Silvestrelli, A. Alavi, and M. Parrinello, Phys. Rev. B 55, 15 515 (1997); O. Pfaffenzeller and D. Hohl, J. Phys.: Condens. Matter 9, 11023 (1997).
51. P. L. Silvestrelli, A. Alavi, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 77, 3149 (1996); P. L. Silvestrelli, A. Alavi, and M. Parrinello, Phys. Rev. B 55, 15 515 (1997); O. Pfaffenzeller and D. Hohl, J. Phys.: Condens. Matter 9, 11023 (1997).
52. P. L. Silvestrelli, A. Alavi, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 77, 3149 (1996); P. L. Silvestrelli, A. Alavi, and M. Parrinello, Phys. Rev. B 55, 15 515 (1997); O. Pfaffenzeller and D. Hohl, J. Phys.: Condens. Matter 9, 11023 (1997).
53. R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); D. A. Greenwood, Proc. Phys. Soc. Jpn. 71, 585 (1958).
54. R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957); D. A. Greenwood, Proc. Phys. Soc. Jpn. 71, 585 (1958).
55. T. Iida and R. I. L. Guthrie, The Physical Properties of Liquid Metals (Clarendon, Oxford, 1988).