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Valence electron co...
Valence electron concentration- and N vacancy-induced elasticity in cubic early transition metal nitrides
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- Aghda, Soheil Karimi (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Bogdanovski, Dimitri (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Löfler, Lukas (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany
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- Sua, Heng Han (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Patterer, Lena (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Holzapfel, Damian M. (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Le Febvrier, Arnaud (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Hans, Marcus (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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- Primetzhofer, Daniel (författare)
- Uppsala universitet,Tillämpad kärnfysik,Uppsala Univ, Sweden
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- Schneider, Jochen M. (författare)
- Rhein Westfal TH Aachen, Mat Chem, Kopernikusstr 10, D-52074 Aachen, Germany.
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Lo, Lukas (författare)
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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)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: Acta Materialia. - : Elsevier. - 1359-6454 .- 1873-2453. ; 255
- Relaterad länk:
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Abstract
Ämnesord
Stäng
- 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
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
Nyckelord
- TMN
- Elastic modulus
- Elastic anisotropy
- Point defects
- Vacancies
- Density functional theory
- Single crystal
- Thin films
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Aghda, Soheil Ka ...
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Löfler, Lukas
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Sua, Heng Han
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Holzapfel, Damia ...
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Le Febvrier, Arn ...
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Hans, Marcus
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Lo, Lukas
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