Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k

Physica B: Condensed Matter

Volumn 405, Issue 2, 2010, Pages 785-792

  Wang, Yubing ^a   Zhao, Gang ^b   Liu, Changsong ^a   Zhu, Zhengang ^a  

^a INSTITUTE OF SOLID STATE PHYSICS   (China)

^b LUDONG UNIVERSITY   (China)

Author keywords

Molecular dynamics simulation; Peierls type distortion; sp3 hybridization

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; BOND-ANGLE DISTRIBUTION; COORDINATION NUMBER; EXPERIMENTAL DATA; INHERENT STRUCTURES; ISOTROPIC FLUIDS; LIQUID EUTECTICS; LOCAL ATOMIC STRUCTURES; LOCAL STRUCTURE; MOLECULAR DYNAMICS SIMULATIONS; PAIR CORRELATION FUNCTIONS; PEIERLS; SI ATOMS; STRUCTURAL CHANGE; STRUCTURE FACTORS; TEMPERATURE DEPENDENCE; THERMODYNAMIC ANOMALIES; TRIPLET CORRELATIONS;

ANGULAR DISTRIBUTION; ATOMS; DISTRIBUTION FUNCTIONS; DYNAMICS; ELECTRONIC PROPERTIES; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; SILICON; SILICON ALLOYS; TELLURIUM COMPOUNDS;

CRYSTAL ATOMIC STRUCTURE;

EID: 71549124951     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2009.10.002     Document Type: Article

References (45)

1. Tsuchiya Y. J. Phys. Soc. Japan 60 (1991) 227
2. Tsuchiya Y. J. Non-Cryst. Solids 136 (1991) 37
3. Tsuchiya Y., and Saitoh H. J. Phys. Soc. Japan 62 (1993) 1272
4. Gasser J.-G., Halim H., Wax J.-F., and Vinckel J. J. Non-Cryst. Solids 205-207 (1996) 120
5. Bichara C., Johnson M., and Raty J.Y. Phys. Rev. Lett. 95 (2005) 267801
6. Bergman C., Bichara C., Gaspard J.P., and Tsuchiya Y. Phys. Rev. B 67 (2003) 104202
7. Zhao G., Liu C.S., Wu Y.N., Jia E.G., and Zhu Z.G. Phys. Rev. B 74 (2006) 184202
8. Kakinuma F., Fukunaga T., and Suzuki K. J. Non-Cryst. Solids 312-314 (2002) 380
9. Davey T.G., and Baker E.H. J. Mater. Sci. Lett. 15 (1980) 1601
10. Peterson K.E., Birkholz U., and Adler D. Phys. Rev. B 8 (1973) 1453
11. Pearson W.B. The Physics and Chemistry of Metals and Alloys (1972), Wiley, New York
12. Kresse G., Furthermüller J., and Hafner J. Phys. Rev. B 50 (1994) 13181
13. Bichara C., Raty J.Y., and Gaspard J.P. Phys. Rev. B 53 (1996) 206
14. Debenedetti P.G. J. Phys. Condens. Matter 15 (2003) R1669
15. Belissent-Funel M.-C. Hydration Progress in Biology (1999), IOS Press, Amsterdam
16. Angell C.A., and Kanno H. Science 193 (1976) 1121
17. Angell C.A., Bressel R.D., Hemmati M., Sare E.J., and Tucker J.C. Phys. Chem. Chem. Phys. 2 (2000) 1559
18. Sharma R., Mudi A., and Chakravarty C. J. Chem. Phys. 125 (2006) 044705
19. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) R558
20. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
21. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
22. Gu T.K., Qin J.Y., Bian X.F., Xu C.Y., and Qi Y.H. Phys. Rev. B 70 (2004) 245214
23. Gu T.K., Qin J.Y., Xu C.Y., and Bian X.F. Phys. Rev. B 70 (2004) 144204
24. Wang S.Y., Wang C.Z., Chuang F.C., Morris J.R., and Ho K.M. J. Chem. Phys. 122 (2005) 034508
25. Zhao G., Liu C.S., and Zhu Z.G. Phys. Rev. B 73 (2006) 024201
26. Stillinger F.H. Science 267 (1995) 1935
27. Sastry S., Debenedetti P.G., and Stillinger F.H. Nature (London) 393 (1998) 554
28. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
29. Wang Y., and Perdew J.P. Phys. Rev. B 44 (1991) 13298
30. Laasonen K., Pasquarello A., Car A.R., Lee R., and Vanderbilt D. Phys. Rev. B 47 (1993) 10142
31. Vanderbile D. Phys. Rev. B 41 (1990) 7892
32. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
33. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
34. Nosé S. J. Chem. Phys. 81 (1984) 511
35. Stillinger F.H. Science 267 (1995) 1935
36. Sastry S., Debenedetti P.G., and Stillinger F.H. Nature 393 (1998) 554
37. Waseda Y. The Structure of Non-Crystalline Materials (1980), McGraw-Hill, New York
38. Faber T.E., and Ziman J.M. Philos. Mag. 11 (1965) 153
39. Zhang X.D., and Drabold D.A. Phys. Rev. B 62 (2000) 15695
40. Mesot J. Neutron News 3 (1992) 29
41. Morishita T. Phys. Rev. Lett. 97 (2006) 165502
42. Stadler R., and Gillan M.J. J. Phys. Condens. Matter 12 (2000) 6053
43. Bichara C., Pellegatti A., and Gaspard J.P. Phys. Rev. B 47 (1993) 5002
44. Zhu X.F., and Chen L.F. Physica B 403 (2008) 3302
45. Enderby J.E., and Barnes A.C. Rep. Progr. Phys. 53 (1990) 85