Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge

Jarrin, Thomas; Jay, Antoine; Hémeryck, Anne; Richard, Nicolas

doi:10.1016/j.nimb.2020.09.025

Cited by 10 publications

(7 citation statements)

References 42 publications

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“…A value of twice the cohesive energy is often taken to define v 0 [9,40], although there is no strong physical basis for this choice. Linear stopping manifests from velocities, where atom motion is uncorrelated with that of host atoms, up to the electronic Fermi velocity v F [32].…”

Section: Two-temperature Mds (2t-md)mentioning

confidence: 99%

“…The parameters (C e , G ep , and κ) depend on the electronic temperature, atomic temperature, structure, and density. Nonetheless, the role of electronic temperature on C e and G ep is predominant for cascade simulations [38,40]. Equation ( 3) is solved discretely, with sources and diffusion occurring in and between cells (or voxels) which are commensurate with corresponding cells in the atomic system.…”

Section: Two-temperature Mds (2t-md)mentioning

confidence: 99%

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

Rojano,

Hunt,

Crocombette

et al. 2024

J. Phys.: Condens. Matter

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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.

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Section: Two-temperature Mds (2t-md)mentioning

confidence: 99%

Section: Two-temperature Mds (2t-md)mentioning

confidence: 99%

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

Rojano,

Hunt,

Crocombette

et al. 2024

J. Phys.: Condens. Matter

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“…First, it applies the electronic stopping such as a projectile would experience in a uniform electron gas and thus effects such as channeling are not taken into account [66]. Second, many parameters are included for which there is little experimental data, making it difficult to obtain reliable results and predictability [67].…”

Section: B Including Electronic Stopping In MDmentioning

confidence: 99%

“…To get a good statistical average, for each MD setting, 78 different cascades are run with different initial PKA directions chosen according to the procedure outlined in reference [67]. The PKA is chosen such that its initial velocity vector points as much as possible toward the center of the interior region to keep the collision damage into the box and preventing atoms from leaving the interior during the cascade.…”

Section: Collision Cascade MD Simulationsmentioning

confidence: 99%

Effect of electronic stopping in molecular dynamics simulations of collision cascades in gallium arsenide

Teunissen

Jarrin²,

Richard³

et al. 2023

Phys. Rev. Materials

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Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in different communities, from space radiation effects to nuclear energy experiments, are based on a number of approximations that, among others, traditionally neglect the coupling between electronic and ionic degrees of freedom in the description of displacements. In this work, we study collision cascades in GaAs, including the electronic stopping power for self-projectiles in different directions obtained via real-time time-dependent density functional theory in molecular dynamics simulations of collision cascades, using the recent electronphonon model and the previously developed two-temperature model. We show that the former can be well applied to describe the effects of electronic stopping in molecular dynamics simulations of collision cascades in a multielement semiconductor and that the number of defects is considerably affected by electronic stopping effects. The results are also discussed in the wider context of the commonly used nonionizing energy loss model to estimate degradation of materials by cumulative displacements.

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“…Some studies have shown that the direction-dependence of the electronic stopping can influence the collision cascades [118]. Other studies have demonstrated that the formation of thermal spikes and therefore of amorphous pockets is sensitive to the electronic specific heat [199] and others that the choice of the model employed for the inclusion of the electronic effects and in particular the overestimation (or underestimation) of electron-phonon coupling can have a significant influence on the number of defects created [171].…”

Section: Improving the Model For Solar Cell Degradation Via A Multisc...mentioning

confidence: 99%

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

Koval¹,

Gu²,

Muñoz‐Santiburcio³

et al. 2022

Lunar Science - Habitat and Humans

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Understanding the effect of radiation on materials is fundamental for space exploration. Energetic charged particles impacting materials create electronic excitations, atomic displacements, and nuclear fragmentation. Monte Carlo particle transport simulations are the most common approach for modeling radiation damage in materials. However, radiation damage is a multiscale problem, both in time and in length, an aspect treated by the Monte Carlo simulations only to a limited extent. In this chapter, after introducing the Monte Carlo particle transport method, we present a multiscale approach to study different stages of radiation damage which allows for the synergy between the electronic and nuclear effects induced in materials. We focus on cumulative displacement effects induced by radiation below the regime of hadronic interactions. We then discuss selected studies of radiation damage in materials of importance and potential use for the exploration and settlement on the Moon, ranging from semiconductors to alloys and from polymers to the natural regolith. Additionally, we overview some of the novel materials with outstanding properties, such as low weight, increased radiation resistance, and self-healing capabilities with a potential to reduce mission costs and improve prospects for extended human exploration of extraterrestrial bodies.

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Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge

Cited by 10 publications

References 42 publications

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

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

Effect of electronic stopping in molecular dynamics simulations of collision cascades in gallium arsenide

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

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