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Structure and mechanical properties of TiAlN-WNx thin films
RWTH Aachen University. (Materials Chemistry)
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. (Thin Film Physics)
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. (Thin Film Physics)
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology. (Thin Film Physics)ORCID iD: 0000-0002-2837-3656
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2010 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550Article in journal (Refereed) Submitted
Place, publisher, year, edition, pages
2010.
Keyword [en]
cubic, transition metal nitrides, quarternary, alloys, hardness
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-63362OAI: oai:DiVA.org:liu-63362DiVA: diva2:378902
Available from: 2010-12-16 Created: 2010-12-16 Last updated: 2017-12-11Bibliographically approved
In thesis
1. Toughness enhancement in transition metal nitrides
Open this publication in new window or tab >>Toughness enhancement in transition metal nitrides
2011 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

Toughness enhancements can be induced in cubic-B1 transition metal nitride alloys by an increased occupation of the d-t2g metallic states. In this Licentiate Thesis I use density functional theory to investigate the mechanical properties of TiN and VN and of the ternaries obtained by replacing 50% of Ti and V atoms with M (M = V, Nb, Ta, Mo, and W) to form ordered structures with minimum number of inter-metallic bonds. The calculated values of elastic constants and moduli show that ternary alloys with high valence electron concentrations (M = Mo and W), have large reductions in shear moduli and C44 elastic constants, while retaining the typically high stiffness and incompressibility of ceramic materials. These results point to significantly improved ductility in the ternary compounds. This important combination of strength and ductility, which equates to material toughness, stems from alloying with valence electron richer dmetals. The increased valence electron concentration strengthens metal–metal bonds by filling metallic d-t2g states, and leads to the formation of a layered electronic configuration upon shearing. Comprehensive electronic structure calculations demonstrate that in these crystals, stronger Ti/V – N and weaker M – N bonds are formed as the valence electron concentration is increased. This phenomenon ultimately enhances ductility by promoting dislocation glide through the activation of an easy slip system.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2011. 26 p.
Series
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1462
Keyword
cubic, transition metal nitrides, mechanical properties, ab initio, dft, toughness, ductility, electronic structure
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-63364 (URN)LIU-TEK-LIC-2011:2 (Local ID)978-91-7393-257-8 (ISBN)LIU-TEK-LIC-2011:2 (Archive number)LIU-TEK-LIC-2011:2 (OAI)
Presentation
2011-02-03, Planck, Physics building, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2010-12-30 Created: 2010-12-16 Last updated: 2016-08-31Bibliographically approved

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Sangiovanni, Davide GiuseppeChirita, ValeriuHultman, Lars

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