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

AutorCorrea, Alfredo A.; Kohanoff, J.; Artacho, Emilio; Sánchez-Portal, Daniel ; Caro, Alfredo
Fecha de publicación2012
EditorAmerican Physical Society
CitaciónPhysical Review Letters 108: 213201 (2012)
ResumenThe 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. © 2012 American Physical Society.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.108.213201
URIhttp://hdl.handle.net/10261/102078
DOI10.1103/PhysRevLett.108.213201
Identificadoresdoi: 10.1103/PhysRevLett.108.213201
issn: 0031-9007
e-issn: 1079-7114
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