Hostname: page-component-6bf8c574d5-vmclg Total loading time: 0 Render date: 2025-02-22T08:03:42.630Z Has data issue: false hasContentIssue false
  • English
  • Français

Liquid-Liquid Phase Transition in Undercooled Silicon: Structural, Electronic and Dynamical Aspects

Published online by Cambridge University Press:  01 February 2011

Noel Jakse  and
Alain Pasturel
Noel Jakse
Affiliation:
noel.jakse@inpg.fr, United States
Alain Pasturel
Affiliation:
alain.pasturel@grenoble.cnrs.fr, CNRS, Grenoble, France
Get access

Abstract

We have proposed a new mixed approach by combining efficiently classical and first-principles molecular dynamics to study undercooling of liquid silicon, regardless of a specific empirical interaction model. Our results show an enhancement of the local tetrahedral ordering in the deep undercooled region associated to the appearance of propagating shear waves and give a strong support to the existence of a transition between a high density liquid to a low density liquid near 1050 K. An analysis of the structural, dynamics and electronic properties is proposed to elucidate these features.

Keywords

Sisimulationliquid
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1152: Symposium TT – Local Structure and Dynamics in Amorphous Systems , 2008 , 1152-TT01-03
Copyright
Copyright © Materials Research Society 2009

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Zhou, Z., Mukherjee, S., and Rhim, W. K., J.Cryst. Growth. 257, 350 (2003).Google Scholar
2. Jakse, N., Krishnan, S., Artacho, E., Key, T., Hennet, L., Glorieux, B., Pasturel, A., Price, D. L., Saboungi, M.-L., Appl. Phys. Lett. 83, 4734 (2003).Google Scholar
3. Sastry, S. and Angell, C. A., Nat. Mater. 2, 739 (2003);Google Scholar
Ashwin, S. S., Waghmare, U. V. and Sastry, S., Phys. Rev. Lett. 92, 175701 (2004).Google Scholar
4. Jakse, N. and Pasturel, A., Phys. Rev. Lett. 99, 205702 (2007);Google Scholar
5. Jakse, N. and Pasturel, A., J. Chem. Phys. 129, 104503 (2008).Google Scholar
6. Wang, Y. and Perdew, J. P., Phys. Rev. B 44 13298 (1991).Google Scholar
7. Kresse, G. and Furthmüller, J., Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54 11169 (1996).Google Scholar
8. Kresse, G. and Joubert, D., Phys. Rev. B 59, 1758 (1999).Google Scholar
9. Angell, C. A. et al., J. Appl. Phys. 88, 3313 (2000).Google Scholar
10. Hosokawa, S., Pilgrim, W.-C., Kawakita, Y., Ohshima, K., Takeda, S., Ishikawa, D., Tsutsui, S., Tanaka, Y., and Baron, A. Q. R., J. Phys.: Condens. Matter 15, L623 (2003).Google Scholar
11. Canales, M. and Padro, J. A., Phys. Rev. E 60, 551 (1999).Google Scholar