Structural, bonding, and dynamical properties of liquid Fe-Si alloys: An ab initio molecular-dynamics simulation

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 14, 2004, Pages

  Gu, Tingkun ^a   Qin, Jingyu ^a   Xu, Changye ^a   Bian, Xiufang ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; IRON; SILICONE;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CHEMICAL BOND; HYBRIDIZATION; LIQUID; MOLECULAR DYNAMICS; SIMULATION;

EID: 42749099270     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.144204     Document Type: Article

References (34)

1. O. Kubaschewski, Binary Alloy Phase Diagrams, edited by T. B. Massalski (ASM, Metal Park, Ohio, 1986), p. 1108.
2. E. G. Moroni, W. Wolf, J. Hafner, and R. Podloucky, Phys. Rev. B 59, 12 860 (1999).
3. J. Kudrnovský, N. E. Christensen, and O. K. Andersen, Phys. Rev. B 43, 5924 (1991).
4. S. Paschen, E. Felder, M. A. Chernikov, L. Degiorgi, H. Schwer, H. R. Ott, D. P. Young, J. L. Sarrao, and Z. Fisk, Phys. Rev. B 56, 12 916 (1997).
5. T. Jarlborg, Phys. Rev. B 51, 11 106 (1995).
6. I. Nishida, Phys. Rev. B 7, 2710 (1973).
7. N. S. Gingrich, Rev. Mod. Phys. 15, 90 (1943).
8. N. A. Vatolin and E. A. Pastuhov (unpublished).
9. Y. Waseda and S. Tamaki, Commun. Phys. (London) 1, 3 (1976).
10. Y. Kita, M. Zeze, and Z. Morita, Trans. ISIJ 22, 571 (1982).
11. B. Sedelmeyer and S. Steeb, Z. Naturforsch., A: Phys. Sci. 52, 415 (1997).
12. Qin Jingyu, Acta Metallurgica Sinica (to be published).
13. Y. Kita and J. B. Van Zytveldl, J. Phys.: Condens. Matter 6, 811 (1994).
14. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
15. J. C. Philips, Phys. Rev. 112, 685 (1958); M. T. Yin and M. L. Cohen, Phys. Rev. B 25, 7403 (1982).
16. J. C. Philips, Phys. Rev. 112, 685 (1958); M. T. Yin and M. L. Cohen, Phys. Rev. B 25, 7403 (1982).
17. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
18. I. Štich, R. Car, and M. Parrinello, Phys. Rev. Lett. 63, 2240 (1989).
19. G. Kresse and J. Hafner, Phys. Rev. B 48, 13 115 (1993).
20. G. Kresse, J. Non-Cryst. Solids 312-314, 52 (2002).
21. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
22. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
23. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13 298 (1991).
24. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
25. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
26. S. Nose, J. Chem. Phys. 81, 511 (1984).
27. Y. Waseda, The Structure of Non-crystalline Materials: Liquids and Amorphous Solids (McGraw-Hill, New York, 1980).
28. G. S. Cargill and F. Spaepen, J. Non-Cryst. Solids 43, 91 (1981).
29. V. T. Witusiewicz, J. Alloys Compd. 221, 74 (1995).
30. A. Eichler, J. Furthmüller, and G. Kresse, Surf. Sci. 346, 300 (1996).
31. K. A. Mäder, H. von Känel, and A. Baldereschi, Phys. Rev. B 48, 4364 (1993).
32. P. Protopapas, H. C. Andersen, and N. A. D. Parlee, J. Chem. Phys. 59, 15 (1973).
33. I. Štich, R. Car, and M. Parrinello, Phys. Rev. B 44, 4262 (1991).
34. V. Godlevsky, J. R. Chelikowsky, and N. Troullier, Phys. Rev. B 52, 13 281 (1995).