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dc.contributor.authorCorrea, AAen
dc.contributor.authorKohanoff, Jen
dc.contributor.authorArtacho, Emilioen
dc.contributor.authorSánchez-Portal, Den
dc.contributor.authorCaro, Aen
dc.date.accessioned2017-08-11T12:40:51Z
dc.date.available2017-08-11T12:40:51Z
dc.date.issued2012-05-25en
dc.identifier.issn0031-9007
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/266285
dc.description.abstractThe 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.
dc.languageengen
dc.language.isoenen
dc.publisherAPS
dc.titleNonadiabatic forces in ion-solid interactions: the initial stages of radiation damageen
dc.typeArticle
prism.endingPage213201
prism.issueIdentifier21en
prism.publicationDate2012en
prism.publicationNamePhysical Review Lettersen
prism.startingPage213201
prism.volume108en
dc.identifier.doi10.17863/CAM.11137
dcterms.dateAccepted2012-05-03en
rioxxterms.versionofrecord10.1103/PhysRevLett.108.213201en
rioxxterms.versionVoRen
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2012-05-25en
dc.contributor.orcidArtacho, Emilio [0000-0001-9357-1547]
dc.identifier.eissn1079-7114
rioxxterms.typeJournal Article/Reviewen
cam.issuedOnline2012-05-21en


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