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Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage

Published version
Peer-reviewed

Type

Article

Change log

Authors

Correa, AA 
Kohanoff, J 
Sánchez-Portal, D 
Caro, A 

Abstract

The Born-Oppenheimer approximation is the keystone for molecular dynamics simulations of radiation damage processes; however, actual materials response involves nonadiabatic energy exchange between nuclei and electrons. In this work, time dependent density functional theory is used to calculate the electronic excitations produced by energetic protons in Al. We study the influence of these electronic excitations on the interatomic forces and find that they differ substantially from the adiabatic case, revealing a nontrivial connection between electronic and nuclear stopping that is absent in the adiabatic case. These results unveil new effects in the early stages of radiation damage cascades.

Description

Keywords

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0299 Other Physical Sciences

Journal Title

Physical Review Letters

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

108

Publisher

APS