Local order of liquid and supercooled zirconium by ab initio molecular dynamics

Physical Review Letters

Volumn 91, Issue 19, 2003, Pages

  Jakse, Noël ^a,b   Pasturel, Alain ^a  

^a UNIVERSITÉ JOSEPH FOURIER   (France)

^b UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; CORRELATION METHODS; CRYSTALLIZATION; ELECTRON ENERGY LEVELS; LIQUID METALS; SUPERCOOLING; TEMPERATURE; ZIRCONIUM;

DENSITY FUNCTIONAL THEORY; SHORT RANGE ORDER; ZIRCONIUM LIQUIDS;

MOLECULAR DYNAMICS;

EID: 0346846617     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.91.195501     Document Type: Article

References (21)

1. D.R. Nelson and F. Spaepen, Solid State Physics, edited by H. Ehrenreich, F. Seitz, and D. Turnbull (Academic, New York, 1989), Vol.�42, p.�1.
2. F.C. Frank, Proc. R. Soc. London, Ser. A 215, 43 (1952).
3. P.J. Steinhardt, D.R. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983).10.1103/PhysRevB.28.784
4. T. Schenk, D. Holland-Moritz, V. Simonet, R. Bellissent, and D.M. Herlach, Phys. Rev. Lett. 89, 075507 (2002).10.1103/PhysRevLett.89.075507
5. J.D. Honeycutt and H.C. Andersen, J. Phys. Chem. 91, 4950 (1987).
6. H. Jonsson and H.C. Andersen, Phys. Rev. Lett. 60, 2295 (1988).10.1103/PhysRevLett.60.2295
7. A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. Lett. 69, 1982 (1992).10.1103/PhysRevLett.69.1982
8. G. Kresse and J. Hafner, Phys. Rev. B 48, 13?115 (1993).10.1103/PhysRevB.48.13115
9. D. Alfe, M.J. Gillan, and G.D. Price, J. Chem. Phys.JCPSA6 116, 6170 (2002).
10. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).10.1016/0927-0256(96)00008-0
11. Y. Wang and J.P. Perdew, Phys. Rev. B 44, 13?298 (1991).10.1103/PhysRevB.44.13298
12. P.E. Blöchl, Phys. Rev. B 50, 17?953 (1994).10.1103/PhysRevB.50.17953
13. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).10.1103/PhysRevB.59.1758
14. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1989).
15. P.F. Paradis and W.K. Rhim, J. Mater. Res. 14, 3713 (1999).
16. Y. Kita, J.B. Van Zydveld, Z. Morita, and T. Iida, J. Phys. Condens. Matter 6, 811 (1994).
17. E. Blaisten-Barojas, Kinam 6A, 71 (1984).
18. F.H. Stillinger and T.A. Weber, Phys. Rev. A 25, 978 (1982).10.1103/PhysRevA.25.978
19. F.C. Frank and J.S. Kasper, Acta Crystallogr.ACCRA9 11, 184 (1958);
20. F.C. FrankJ.S. KasperActa Crystallogr.ACCRA912, 483 (1959).
21. J. Hafner, J. Phys. (Paris), Colloq. 46, C9–69 (1985).