Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-05T16:42:06.966Z Has data issue: false hasContentIssue false
  • English
  • Français

Including the Effects of Electronic Excitations and Electron-Phonon Coupling in Cascade Simulations

Published online by Cambridge University Press:  26 February 2011

Dorothy Duffy  and
Alexis Rutherford
Dorothy Duffy
Affiliation:
[email protected], UCL, LCN, 17-19 Gordon Street, London, WC1H 0AH, United Kingdom
Alexis Rutherford
Affiliation:
[email protected], UCL, London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH, United Kingdom
Get access

Abstract

Radiation damage has traditionally been modeled using cascade simulations however such simulations generally neglect the effects of electron-ion interactions, which may be significant in high energy cascades. A model has been developed which includes the effects of electronic stopping and electron-phonon coupling in Molecular Dynamics simulations by means of an inhomogeneous Langevin thermostat. The energy lost by the atoms to electronic excitations is gained by the electronic system and the energy evolution of the electronic system is modeled by the heat diffusion equation. Energy is exchanged between the electronic system and the atoms in the Molecular Dynamics simulation by means of a Langevin thermostat, the temperature of which is the local electronic temperature. The model is applied to a 10 keV cascade simulation for Fe.

Keywords

radiation effectselectron-phonon interactionsFe
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 981: Symposium JJ – Structural and Refractory Materials for Fusion and Fission Technologies , 2006 , 0981-JJ04-06
Copyright
Copyright © Materials Research Society 2007

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. Flynn, C.P. and Averback, R.S., Phys. Rev. B 38 7118 (1988)Google Scholar
2. Stoneham, A.M., Nucl. Inst. Meth. B 48 389 (1989)Google Scholar
3. Zhong, Y., Nordlund, K., Ghaly, M. and Averback, R.S., Phys. Rev. B 58 2361 (1998)Google Scholar
4. Finnis, M.W., Agnew, P. and Foreman, A.J.E., Phys Rev. B 44 567 (1991)Google Scholar
5. Kapinos, V.G. and Bacon, D.J., Phys. Rev. B 50 13194 (1994)Google Scholar
6. Caro, A. and Victoria, M., Phys. Rev. A 40 2287 (1989)Google Scholar
7. Kaganov, M.I., Lifshitz, I.M. and Tanatarov, L.V., Sov. Phys. JETP 4 173 (1957)Google Scholar
8. Duffy, D.M. and Rutherford, A.M., J. Phys.: Condens. Mat. 19 016207 (2007)Google Scholar
9. Ziegler, J.F., http://www.SRIM.orgGoogle Scholar
10. Wang, Z.G., Dufour, C., Paumier, E.and Toulemonde, M. J. Phys.: Condens. Mat. 6 6733 (1994)Google Scholar
11. Zhurkin, E.E. and Kolesnikov, A.S., Nucl. Instr. Meth. B 202 269 (2003)Google Scholar
12. Smith, W. and Forester, T., J. Molec. Graphics 14 135 (1996)Google Scholar
13. Dudarev, S.L. and Derlet, P.M. , P M, J. Phys.: Condens. Mat. 17 7097 (2005)Google Scholar