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Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr University of Bochum, Germany.
University of Illinois, IL 61801 USA; Cornell University, NY 14853 USA.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
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2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 3, article id 035406Article in journal (Refereed) Published
Abstract [en]

We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (Ti-ad ) migration on, and descent from, square TiN(100) epitaxial islands on TiN(001) at temperatures (T) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for Ti-ad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T amp;gt;= 1500 K. We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 3, article id 035406
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Theoretical Chemistry
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URN: urn:nbn:se:liu:diva-144438DOI: 10.1103/PhysRevB.97.035406ISI: 000419320900005OAI: oai:DiVA.org:liu-144438DiVA, id: diva2:1176706
Note

Funding Agencies|Olle Engkvist Foundation [2016/408]; Swedish Research Council (VR) Linkoping Linnaeus Initiative (LiLi-NFM) [2008-6572, 2014-5790, 2013-4018]; Swedish Government Strategic Research Area Grant in Materials Science on Advanced Functional Materials (Swedenapos;s innovation agency VINNOVA) [MatLiU 2009-00971]; Knut and Alice Wallenberg Foundation [2011.0094]

Available from: 2018-01-23 Created: 2018-01-23 Last updated: 2018-02-12

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Sangiovanni, DavideEdström, DanielHultman, LarsChirita, ValeriuPetrov, IvanGreene, Joseph E
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