Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage

Alfredo A. Correa, Jorge Kohanoff, Emilio Artacho, Daniel Sánchez-Portal, and Alfredo Caro
Phys. Rev. Lett. 108, 213201 – Published 21 May 2012; Erratum Phys. Rev. Lett. 109, 069901 (2012)

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.

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  • Received 2 February 2012

DOI:https://doi.org/10.1103/PhysRevLett.108.213201

© 2012 American Physical Society

Erratum

Erratum: Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage [Phys. Rev. Lett. 108, 213201 (2012)]

Alfredo A. Correa, Jorge Kohanoff, Emilio Artacho, Daniel Sanchez-Portal, and Alfredo Caro
Phys. Rev. Lett. 109, 069901 (2012)

Authors & Affiliations

Alfredo A. Correa

  • Lawrence Livermore National Laboratory, Livermore, California, 94551, USA

Jorge Kohanoff

  • Department of Physics and Astronomy, Queen’s University, Belfast BT7 1NN, United Kingdom

Emilio Artacho

  • Nanogune and DIPC, Tolosa Hiribidea 76, 20018 San Sebastían, Spain
  • Basque Foundation for Science, Ikerbasque, 48011 Bilbao, Spain
  • Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom

Daniel Sánchez-Portal

  • Centro de Física de Materiales (CFM-MPC) CSIC-UPV/EHU and DIPC, Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain

Alfredo Caro

  • Los Alamos National Laboratory, Los Alamos New Mexico 87545, USA

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Vol. 108, Iss. 21 — 25 May 2012

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