A modified two temperature molecular dynamics (2T-MD) model for cascades

Rojano, Andres and Hunt, Ryan and Crocombette, Jean-Paul and Murphy, Samuel T (2024) A modified two temperature molecular dynamics (2T-MD) model for cascades. Journal of Physics: Condensed Matter, 36 (33): 335901. ISSN 0953-8984

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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 2TMD’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 (PKA) 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.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Physics: Condensed Matter
Uncontrolled Keywords:
?? materials science(all)condensed matter physics ??
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Deposited On:
20 May 2024 09:45
Last Modified:
28 May 2024 11:46