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

A.A. Correa, J. Kohanoff, E. Artacho, D. Sánchez-Portal, A. Caro

Research output: Contribution to journalArticle

90 Citations (Scopus)

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.
Original languageEnglish
Article number213201
Number of pages5
JournalPhysical Review Letters
Volume108
Issue number21
DOIs
Publication statusPublished - 21 May 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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