A modified two temperature molecular dynamics (2T-MD) model for cascades.
J Phys Condens Matter
; 36(33)2024 May 22.
Article
en En
| MEDLINE
| ID: mdl-38722341
ABSTRACT
Two-Temperature molecular dynamics (2T-MD) is a common approach for describing how electrons contribute to the evolution of a damage cascade by addressing their role in the redistribution of energy in the system. However, inaccuracies in 2T-MD's treatment of the high-energy particles have limited its utilisation. Here, we propose a reformulation of the traditional 2T-MD scheme to overcome this limitation by addressing the spurious double-interaction of high-energy atoms with electrons. We conduct a series of radiation damage cascades for 30, 50, and 100 keV primary knock-on atoms in increasingly large cubic W cells. In the simulations, we employ our modified 2T-MD scheme along with other treatments of electron-phonon coupling to explore their impact on the cascade evolution and the number of remnant defects. The results suggest that with the proposed modification, 2T-MD simulations account for the temperature time evolution during the ballistic phase and remove arbitrary choices, thus providing a better description of the underlying physics of the damage process.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
/
J. phys. condens. matter
/
Journal of physics.Condensed matter (Print)
Asunto de la revista:
BIOFISICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Reino Unido