Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage
Published version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Correa, AA
Kohanoff, J
Artacho, Emilio https://orcid.org/0000-0001-9357-1547
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
1079-7114
Volume Title
108
Publisher
APS