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  • Salamania, Janella,1992-Linköpings universitet,Nanostrukturerade material,Tekniska fakulteten (author)

Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations

  • Article/chapterEnglish2022

Publisher, publication year, extent ...

  • Elsevier,2022
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:liu-190768
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-190768URI
  • https://doi.org/10.1016/j.matdes.2022.111327DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • Funding: Swedish Research Council [2017-03813, 2017-06701, 2021-04426, 202100357, 2019-00191]; VINNOVA [2016-05156]; Swedish government strategic research area grant AFM -SFO MatLiU [2009-00971]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar grant) [KAW-2018.0194]; Swedish Research Council [2017-03813] Funding Source: Swedish Research Council
  • Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterizedthin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. Byhigh-resolution scanning transmission electron microscopy (STEM) of epitaxial single crystal (001)-oriented TiN films, we identify different dislocation types and their core structures. These include, besidesthe expected primary a/2{110}h110i dislocation, Shockley partial dislocations a/6{111}h112i and sessileLomer edge dislocations a/2{100}h011i. Density-functional theory and classical interatomic potentialsimulations complement STEM observations by recovering the atomic structure of the different disloca-tion types, estimating Peierls stresses, and providing insights on the chemical bonding nature at the core.The generated models of the dislocation cores suggest locally enhanced metal–metal bonding, weakenedTi-N bonds, and N vacancy-pinning that effectively reduces the mobilities of {110}h110i and {111}h112idislocations. Our findings underscore that the presence of different dislocation types and their effects onchemical bonding should be considered in the design and interpretations of nanoscale and macroscopicproperties of TiN.

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  • Sangiovanni, Davide Giuseppe,1979-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)davsa82 (author)
  • Kraych, A.The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Bochum, Germany (author)
  • Calamba Kwick, K.M.Sandvik Coromant AB, Stockholm, Sweden (author)
  • Schramm, I.C.Sandvik Coromant AB, Stockholm, Sweden (author)
  • Johnson, L.J.S.Sandvik Coromant AB, Stockholm, Sweden (author)
  • Boyd, Robert,1972-Linköpings universitet,Plasma och ytbeläggningsfysik,Tekniska fakulteten(Swepub:liu)robbo87 (author)
  • Bakhit, Babak,1983-Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)babba34 (author)
  • Hsu, Tun-Wei,1991-Linköpings universitet,Nanostrukturerade material,Tekniska fakulteten(Swepub:liu)tunhs26 (author)
  • Mrovec, M.The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Bochum, Germany (author)
  • Rogström, Lina,1983-Linköpings universitet,Nanostrukturerade material,Tekniska fakulteten(Swepub:liu)linro82 (author)
  • Tasnadi, Ferenc,1975-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)ferta55 (author)
  • Abrikosov, Igor A.,Professor,1965-Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten(Swepub:liu)igoab43 (author)
  • Odén, Magnus,1965-Linköpings universitet,Nanostrukturerade material,Tekniska fakulteten(Swepub:liu)magod41 (author)
  • Linköpings universitetNanostrukturerade material (creator_code:org_t)

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  • In:Materials & design: Elsevier2240264-12751873-4197

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