Transport coefficients of liquids from first principles

Journal of Non-Crystalline Solids

Volumn 250 (I), Issue , 1999, Pages 82-90

  Stadler, R ^a   Alfe D ^a   Kresse, G ^b   De Wijs, G A ^c   Gillan, M J ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; APPROXIMATION THEORY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; IRON; MOLECULAR DYNAMICS; SELENIUM; STATISTICAL MECHANICS; VISCOSITY;

GREEN-KUBO RELATION;

LIQUID METALS;

EID: 0345504810     PISSN: 00223093     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3093(99)00214-8     Document Type: Article

References (39)

1. I. Štich, R. Car, M. Parrinello, Phys. Rev. Lett. 63 (1989) 2240.
2. G. Kresse, J. Hafner, Phys. Rev. B 48 (1993) 13115.
3. P.E. Blöchl, M. Parrinello, Phys. Rev. B 45 (1992) 9413.
4. G. Kresse, J. Hafner, Phys. Rev. B 49 (1994) 14251.
5. G. Kresse, J. Hafner, Phys. Rev. B 55 (1997) 7539.
6. F. Kirchhoff, G. Kresse, M.J. Gillan, Phys. Rev. B 57 (1998) 10482.
7. F. Kirchhoff, J.M. Holender, M.J. Gillan, Phys. Rev. B 54 (1996) 190.
8. R. Car, M. Parrinello, Phys. Rev. Lett. 55 (1985) 2471.
9. G. Kresse, J. Non-Cryst. Solids 193 (1995) 222.
10. G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169.
11. G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15.
12. R.O. Jones, O. Gunnarsson, Rev. Mod. Phys. 61 (1989) 689.
13. M.C. Payne, M.P. Teter, D.C. Allan, T. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
14. M.J. Gillan, Contemp. Phys. 38 (1997) 115.
15. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon, Oxford, 1987.
16. D. Chandler, Introduction to Modern Statistical Mechanics, Oxford University, Oxford, 1987.
17. S. Nose, J. Chem. Phys. 81 (1984) 511.
18. D. Vanderbilt, Phys. Rev. B 41 (1990) 7892.
19. G. Kresse, J. Hafner, J. Phys.: Condens. Matter 6 (1994) 8245.
20. E.G. Moroni, G. Kresse, J. Hafner, J. Furthmüller, Phys. Rev. B 56 (1997) 15629.
21. G. de Wijs, G. Kresse, M.J. Gillan, Phys. Rev. B 57 (1998) 8223.
22. M. Shimoji, T. Itami, Atomic Transport in Liquid Metals, TransTech, Aedermannsdorf, 1986.
23. J.-P. Poirier, Introduction to the Physics of the Earth's Interior, Cambridge University, Cambridge, 1991.
24. R.A. Secco, in: T.J. Ahrens (Ed.), Mineral Physics and Crystallography: A Handbook of Physical Constants, American Geophysical Union, 1995.
25. L. Vocadlo, G. de Wijs, G. Kresse, M. Gillan, G.D. Price, Faraday Discuss 106 (1997) 205.
26. G.A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfè, M.J. Gillan, G.D. Price, Nature 392 (1998) 805.
27. Y. Wang, J.P. Perdew, Phys. Rev. B 23 (1991) 13298.
28. M. Edeling, W. Freyland, Ber. Bunsenges. Phys. Chem. 85 (1981) 1049.
29. J.C. Perron, J. Rabit, J.F. Rialland, Philos. Mag. B 46 (1982) 321.
30. K. Tamura, S. Hosokawa, Ber. Bunsenges. Phys. Chem. 96 (1992) 681.
31. W.W. Warren, R. Dupree, Phys. Rev. B 22 (1980) 2257.
32. D. Hohl, R.O. Jones, Phys. Rev. B 43 (1991) 3856.
33. F. Kirchhoff, M.J. Gillan, J.M. Holender, G. Kresse, J. Hafner, J. Phys.: Condens. Matter 8 (1996) 9353.
34. F. Shimojo, K. Hoshino, M. Watabe, Y. Zempo, J. Phys.: Condens. Matter 10 (1998) 1199.
35. C. Bichara, A. Pellegatti, J.-P. Gaspard, Phys. Rev. B 49 (1994) 6581.
36. F. Kirchhoff, G. Kresse, M.J. Gillan, Phys. Rev. B, accepted for publication.
37. M. Schoen, C. Hoheisel, Molec. Phys. 34 (1975) 119.
38. R. Kubo, J. Phys. Soc. Japan 53 (1963) 217.
39. M. Greenwood, Proc. Roy. Soc. 119 (1963) 522.