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  • Aghda, Soheil KarimiRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)

Valence electron concentration- and N vacancy-induced elasticity in cubic early transition metal nitrides

  • Artikel/kapitelEngelska2023

Förlag, utgivningsår, omfång ...

  • Elsevier,2023
  • electronicrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:uu-507927
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-507927URI
  • https://doi.org/10.1016/j.actamat.2023.119078DOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-196837URI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

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Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • Funding Agencies|Deutsche Forschungsgemeinschaft (DFG) [SFB-TR 87/3]; Swedish research council; VR-RFI [2021-03826]; Swedish Foundation for Strategic Research (SSF); Swedish Research Council (VR); [2017-00646_9]; [RIF14-0053]
  • Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72 & LE; x & LE; 1.00) is systematically studied by density functional theory (DFT) calculations. The predictions are validated experimentally for VNx (0.77 & LE; x & LE; 0.97). The DFT results indicate that the elastic behavior of the TMNx depends on both the N-vacancy concentration and the valence electron concentration (VEC) of the transition metal: While TiNx and ZrNx exhibit vacancy-induced reductions in elastic modulus, VNx and NbNx show an increase. These trends can be rationalized by considering vacancy-induced changes in elastic anisotropy and bonding. While introduction of N-vacancies in TiNx results in a significant reduction of elastic modulus along all directions and a lower average bond strength of Ti-N, the vacancy-induced reduction in [001] direction of VNx is overcompensated by the higher stiffness along [011] and [111] directions, resulting in a higher average bond strength of V-N. To validate the predicted vacancy-induced changes in elasticity experimentally, close-to-singlecrystal VNx (0.77 & LE; x & LE; 0.97) are grown on MgO(001) substrates. As the N-content is reduced, the relaxed lattice parameter a0, as probed by X-ray diffraction, decreases from 4.128 & ANGS; to 4.096 & ANGS;. This reduction in lattice parameter is accompanied by an anomalous 11% increase in elastic modulus, as determined by nanoindentation. As the experimental data agree with the predictions, the elasticity enhancement in VNx upon N-vacancy formation can be understood based on the concomitant changes in elastic anisotropy and bonding.

Ämnesord och genrebeteckningar

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Bogdanovski, DimitriRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Löfler, LukasRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany (författare)
  • Sua, Heng HanRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Patterer, LenaRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Holzapfel, Damian M.Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Le Febvrier, ArnaudLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)arnle40 (författare)
  • Hans, MarcusRhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Primetzhofer, DanielUppsala universitet,Tillämpad kärnfysik,Uppsala Univ, Sweden(Swepub:uu)danpr521 (författare)
  • Schneider, Jochen M.Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany. (författare)
  • Lo, Lukas (författare)
  • Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Acta Materialia: Elsevier2551359-64541873-2453

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