Atomic-Scale Simulation for Pseudometallic Defect-Generation Kinetics and Effective NIEL in GaN

Chen, Nanjun; Rasch, Eric; Huang, Danhong; Heller, Eric R.; Gao, Fei

doi:10.1109/tns.2018.2822243

Cited by 22 publications

(22 citation statements)

References 40 publications

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“…The chosen repulsive potential is the Ziegler Biersack Littmark potential (ZBL) [6]. SW and ZBL potentials are combined together through a Fermi function as in [32]:…”

Section: MD Simulationsmentioning

confidence: 99%

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

et al. 2021

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The inclusion of sophisticated density-dependent electronic stopping and electron-phonon coupling calculated with first-principles methods into molecular dynamics simulations of collision cascades has recently become possible thanks to the development of the so-called EPH (for Electron-PHonon) model. This work aims at employing the EPH model in molecular dynamics simulations of collision cascades in Si. In this context, the electronic stopping power is investigated in Si at low energies with Ehrenfest Dynamics calculations. Also, the parametrization of the EPH model for Si, from firstprinciples Ehrenfest Dynamics simulations to actual molecular dynamics simulations of collision cascades, is performed and detailed. We demonstrate that the EPH model is able to reproduce very closely the density-dependent features of the energy lost to electrons obtained with ab initio calculations. Molecular dynamics collision cascade simulations results obtained in Si using the EPH model and the simpler but widely employed Two Temperature Model (TTM) are compared, showing important discrepancies in the collision cascades results obtained depending on the model employed.

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“…The chosen repulsive potential is the Ziegler Biersack Littmark potential (ZBL) [6]. SW and ZBL potentials are combined together through a Fermi function as in [32]:…”

Section: MD Simulationsmentioning

confidence: 99%

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

et al. 2021

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“…The chosen repulsive potential is the Ziegler Biersack Littmark one (ZBL) [17]. SW and ZBL potentials are combined together through a Fermi function as in [18]:…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Coping with the stochasticity of collision cascades in Molecular Dynamics simulations

Jarrin

Jay

Richard

et al. 2021

Nuclear Instruments and Methods in Physics Research Section B:

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The high stochasticity of collision cascades makes running large sets of molecular dynamics simulations mandatory to obtain meaningful statistics. The convergence of the number of defects and of clusters and of the Primary Knock-On Atom (PKA) penetration depth with respect to the number of simulations in the sets is investigated for PKAs of 1 keV and 5 keV in Si. Two methods for setting the initial directions of the PKAs are compared: one is entirely based on randomness and the other integrates symmetry considerations. The latter method eases the convergence of the results. Larger sets are needed to converge the PKA depth than the number of clusters and defects. We observe that the higher the energy of the PKA, the harder it gets to reach the convergence. We find that large sets of simulations enables to get rid of the influence of the initial position of the PKA.

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“…The repulsive potential used is the Ziegler Biersack Littmark one (ZBL) [31] for both Si and Ge. SW and ZBL potentials are combined together through a Fermi function as in [32]:…”

Section: Setting Up the MD Simulationsmentioning

confidence: 99%

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

Jarrin

Jay

Hémeryck

et al. 2020

Nuclear Instruments and Methods in Physics Research Section B:

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The sensitivity of collision cascades simulations to the Two-Temperature Model main parameters is investigated by performing an extensive statistical study both in Si and Ge materials. The purpose is to identify the parameters of the Two-Temperature Model whose impact is the most significant on the cascades properties and to discuss the physical role of each parameter. We demonstrate that the electronic stopping power and electron phonon coupling have a drastic impact both in Si and Ge but that these two parameters act differently on those two materials due to their distinct thermal properties. We show that the formation of thermal spikes and therefore of amorphous pockets is sensitive to the electronic specific heat. The effects are again very distinct in Si and in Ge. The influence of both the threshold velocity for the stopping power and the electron-phonon coupling activation time are found to be negligible at the considered energies.

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Atomic-Scale Simulation for Pseudometallic Defect-Generation Kinetics and Effective NIEL in GaN

Cited by 22 publications

References 40 publications

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

Coping with the stochasticity of collision cascades in Molecular Dynamics simulations

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

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