Validation of a glue-model approach in a tight-binding hard-sphere model for hot fluid metals

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 2, 2005, Pages

  Chacon E ^a   Reinaldo Falagan M ^b   Tarazona, P ^b   Velasco, E ^b   Hernandez, J P ^c  

^a INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

^b UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GLUE; METAL;

ARTICLE; CALCULATION; ELECTRIC CONDUCTIVITY; ELECTRON; ENERGY; HIGH TEMPERATURE; LIQUID; MONTE CARLO METHOD; THERMODYNAMICS; VALIDATION PROCESS; VAPOR;

EID: 16844373909     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.024204     Document Type: Article

References (16)

1. M. Reinaldo-Falagán, P. Tarazona, E. Chacón, E. Velasco, and J. P. Hernandez, Phys. Rev. B 67, 024209 (2003).
2. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).
3. K. W. Jacobsen, J. K. Norskov, and M-J. Puska, Phys. Rev. B 35, 7423 (1987).
4. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984); W. Zhong, Y. S. Li, and D. Tomanek, Phys. Rev. B 44, 13 053 (1991); M. M. Sigalas, and D. A. Papaconstantopoulos, ibid. 49, 1574 (1994)
5. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984); W. Zhong, Y. S. Li, and D. Tomanek, Phys. Rev. B 44, 13 053 (1991); M. M. Sigalas, and D. A. Papaconstantopoulos, ibid. 49, 1574 (1994)
6. M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984); W. Zhong, Y. S. Li, and D. Tomanek, Phys. Rev. B 44, 13 053 (1991); M. M. Sigalas, and D. A. Papaconstantopoulos, ibid. 49, 1574 (1994)
7. F. Ercolessi, E. Tosatti, M. Parrinello, Phys. Rev. Lett. 57, 719 (1986); F. Ercolessi, M. Parrinello, and E. Tosatti, Philos. Mag. A 58, 213 (1988).
8. F. Ercolessi, E. Tosatti, M. Parrinello, Phys. Rev. Lett. 57, 719 (1986); F. Ercolessi, M. Parrinello, and E. Tosatti, Philos. Mag. A 58, 213 (1988).
9. P. Tarazona, E. Chacón, J. A. Vergés, M. Reinaldo-Falagán, E. Velasco, and J. P. Hernandez, Phys. Rev. B 71, 024203 (2004), the preceding paper.
10. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 1996).
11. E. Velasco, P. Tarazona, M. Reinaldo-Falagán, and E. Chacón, J. Chem. Phys. 117, 10 777 (2002)
12. F. Hensel and W. W. Warren Jr., Fluid Metals (Princeton University Press, Princeton, 1999).
13. R. Winter, T. Bodensteiner, W. Gläser, and F. Hensel, Ber. Bunsenges. Phys. Chem. 91, 1327 (1987); R. Winter, F. Hensel, T. Bodensteiner, and W Gläser, J. Phys. Chem. 92, 7171 (1988)
14. R. Winter, T. Bodensteiner, W. Gläser, and F. Hensel, Ber. Bunsenges. Phys. Chem. 91, 1327 (1987); R. Winter, F. Hensel, T. Bodensteiner, and W Gläser, J. Phys. Chem. 92, 7171 (1988)
15. G. Kahl and J. Hafner, Phys. Rev. A 29, 3310 (1984)
16. It should be noted that the results in Fig. 6, for ρ*=0.175 and labeled as derived from the glue-model treatment, are different from similarly labeled ones in Ref. 1. The difference is due to the fact that the previously published results, at these conditions, were based on configurations with insufficient averaging so that the formation of a vapor bubble, which took place, fictitiously increased the contributions from essentially isolated atoms and dimers to the electronic density of states. The results in the present figure are correctly averaged.