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Adhesion of the TiN/Fe interface with point defects from first principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 1, 014905- p.Article in journal (Refereed) Published
Abstract [en]

We have investigated the bonding and adhesion of the TiN(001)/fcc-Fe(111) interface with and without defects using density functional theory. Substitutions in Fe, vacancies and impurities in TiN as well as the influence of vertical stress are studied. The performed bonding analysis shows that the main interaction between Fe and TiN originated from the Fe-N bonding, regardless of the specific set-up. For the ideal TiN(001)/fcc-Fe(111) interface, a complete separation of the interface is preferred to any transfer of iron atoms to the TiN surface. The presence of Ti and N vacancies or alloying elements at the interface further promotes this trend. Application of stress to the system lowers sliding barriers along the Tin/Fe interface.

Place, publisher, year, edition, pages
2013. Vol. 113, no 1, 014905- p.
Keyword [en]
adhesion, alloying elements, chemical bonds, density functional theory, point defects
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Other Physics Topics
URN: urn:nbn:se:kth:diva-117999DOI: 10.1063/1.4772756ISI: 000313329000087ScopusID: 2-s2.0-84872091459OAI: diva2:604572

QC 20130211

Available from: 2013-02-11 Created: 2013-02-08 Last updated: 2013-02-11Bibliographically approved

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Skorodumova, Natalia V.
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