Title :

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

Author(s) :

Teunissen, Johannes L. [Auteur correspondant]
Royal Belgian Institute for Space Aeronomy [BIRA-IASB]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Jarrin, Thomas [Auteur]
Direction des Applications Militaires [DAM]
Richard, Nicolas [Auteur]
Laboratoire Matière sous Conditions Extrêmes [LMCE]
Direction des Applications Militaires [DAM]
Koval, Natalia E. [Auteur]
CIC NanoGUNE
Santiburcio, Daniel Muñoz [Auteur]
CIC NanoGUNE
Kohanoff, Jorge [Auteur]
Queen's University [Belfast] [QUB]
Artacho, Emilio [Auteur]
Ikerbasque - Basque Foundation for Science
Cavendish Laboratory
Donostia International Physics Center [DIPC]
CIC NanoGUNE
Cleri, Fabrizio [Auteur]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Physique - IEMN [PHYSIQUE - IEMN]
da Pieve, Fabiana [Auteur]
Royal Belgian Institute for Space Aeronomy [BIRA-IASB]

Journal title :

Phys.Rev.Mater.

Pages :

025404

Publication date :

2023

English keyword(s) :

Radiation damage
Scattering of atoms
molecules
clusters & ions
Condensed Matter
Materials & Applied Physics
Nuclear Physics

HAL domain(s) :

Physique [physics]/Matière Condensée [cond-mat]

English abstract : [en]

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 ...
Show more >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 electron-phonon 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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

European Project :

Enabling Smart Computations to study space RADiation effects

Collections :

• Institut d'Électronique, de Microélectronique et de Nanotechnologie (IEMN) - UMR 8520

Source :

Harvested from HAL