TY - JOUR

T1 - A modified two temperature molecular dynamics (2T-MD) model for cascades

AU - Rojano, Andres

AU - Hunt, Ryan

AU - Crocombette, Jean-Paul

AU - Murphy, Samuel T

PY - 2024/5/22

Y1 - 2024/5/22

N2 - 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.

AB - 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.

U2 - 10.1088/1361-648x/ad4941

DO - 10.1088/1361-648x/ad4941

M3 - Journal article

VL - 36

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 33

M1 - 335901

ER -