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Strategic lattice manipulation in transition metal nitrides for improved solubility
TU Wien, Austria.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. TU Wien, Austria.ORCID iD: 0000-0001-7901-4736
TU Wien, Austria.
Uppsala Univ, Sweden.
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2025 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 283, article id 120514Article in journal (Refereed) Published
Abstract [en]

In this study, we propose a new concept for achieving metastable ternary transition metal nitride solid solutions, focusing on face centered cubic (fcc) structured Ti(N,B) as a model system. Combining non-reactive magnetron sputtering with computational analysis, we develop a microalloying strategy to manipulate the metallic sublattice, thereby influencing the solubility of B in the non-metal sublattice. We show that imposed tensile strain on the fcc-TiN lattice facilitates the solubility of B, with a 1.5 % strain enabling the incorporation of similar to 28.5 at.% B at the non-metal sublattice. Conversely, compressive strain hinders the formation of the fcc-Ti(N,B) solid solution, highlighting the importance of lattice manipulation in controlling solubility. At the same time, our experimental findings reveal that adding larger atoms, such as Zr, to the metal sublattice enhances the solubility of B in fcc-TiN more effectively (similar to 2 at.% Zr proves to be sufficient to solute 10 at.% B in the fcc-TiN lattice) than smaller atoms, like Cr or similar-sized Ti atoms. The size effect of the alloying atoms on the B solubility is further supported by radial distribution function analysis, showing lower local lattice distortions for Zr compared to Cr.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2025. Vol. 283, article id 120514
Keywords [en]
Solubility; Transition metal nitride; Physical vapor deposition; Ab inito density functional theory; Alloying; X-ray diffraction
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-210127DOI: 10.1016/j.actamat.2024.120514ISI: 001355987800001OAI: oai:DiVA.org:liu-210127DiVA, id: diva2:1917484
Note

Funding Agencies|TU Wien Bibliothek; Swedish Research Council [2022-06725]; Vienna Scientific Cluster (VSC) in Austria; RADIATE project; Swedish research council VR-RFI [2019-00191]; Austrian Federal Ministry for Digital and Economic Affairs; National Foundation for Research, Technology and Development; Christian Doppler Research Association

Available from: 2024-12-02 Created: 2024-12-02 Last updated: 2024-12-02

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