Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides

The ability to increase the thermal stability of protective coatings under work load gives rise to scientific and industrial interest in age hardening of complex nitride coating systems such as ceramic-like Ti1−xAlxN. However, the decomposition pathway of these systems from single-phase cubic to the thermodynamically stable binary nitrides (cubic TiN and wurtzite AlN), which are essential for age hardening, are not yet fully understood. In particular, the role of decomposition kinetics still requires more detailed investigation. In the present work, the combined effect of annealing time and temperature upon the nano-structural development of Ti0.46Al0.54N thin films is studied, with a thermal exposure of either 1 min or 120 min in 100 °C steps from 500 °C to 1400 °C. The impact of chemical changes at the atomic scale on the development of micro-strain and mechanical properties is studied by post-annealing investigations using X-ray diffraction, nanoindentation, 3D-atom probe tomography and high-resolution...

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Decomposition pathways in age hardening of Ti-Al-N films

An extended structure zone diagram is proposed that includes energetic deposition, characterized by a large flux of ions typical for deposition by filtered cathodic arcs and high power impulse magnetron sputtering. The axes are comprised of a generalized homologous temperature, the normalized kinetic energy flux, and the net film thickness, which can be negative due to ion etching. It is stressed that the number of primary physical parameters affecting growth by far exceeds the number of available axes in such a diagram and therefore it can only provide an approximate and simplified illustration of the growth condition?structure relationships.

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A structure zone diagram including plasma based deposition and ion etching - eScholarship

Transition metal aluminium nitride (TM–Al–N) thin films are valued for their excellent mechanical (e.g. hardness) as well as protective (e.g. oxidation resistance) properties. This paper addresses the structure and phase stability of group IVB TM–Al–N systems Ti1−xAlxN, Zr1−xAlxN, and Hf1−xAlxN. The predicted stability regions of the rock salt cubic structures are x ≤ 0.7, x ≤ 0.45, and x ≤ 0.45, respectively, while the wurtzite-type single phase field is obtained for x ≥ 0.7, x ≥ 0.68, and x ≥ 0.62 respectively. The predicted phase stability regions and the broad dual-phase transition regions in the case of Zr1−xAlxN and Hf1−xAlxN are validated by experiments. Furthermore, the phase transition from cubic to wurtzite with increasing Al content in the alloys is correlated with changes of electronic structure and bonding in the systems.

Phase stability and alloy-related trends in Ti–Al–N, Zr–Al–N and Hf–Al–N systems from first principles

The application of traditional electrode materials for high-performance capacitive deionization (CDI) has been persistently limited by their low charge-storage capacities, excessive co-ion expulsion and slow salt removal rates. Here we report a bottom-up approach to the preparation of a two-dimensional (2D) Ti3 C2 Tx MXene-polydopamine heterostructure having ordered in-plane mesochannels (denoted as mPDA/MXene). Interfacial self-assembly of mesoporous polydopamine (mPDA) monolayers on MXene nanosheets leads to the mPDA/MXene heterostructure, which exhibits several unique features: (1) MXene undergoes reversible ion intercalation/deintercalation and possesses high conductivity; (2) mPDA layers establish redox capacitive characteristics and Na+ selectivity, and also help to prevent self-stacking and oxidation of MXene; (3) in-plane mesochannels enable the smooth transport of ions at the internal spaces of this stacked 2D material. When applied as an electrode material for CDI, mPDA/MXene nanosheets exhibit top-level CDI performance and cycling stability compared to those of the so far reported 2D materials. Our study opens an avenue for the rational construction of MXene-organic hybrid heterostructures, and further motivates the development of high-performance CDI electrode materials.

Two-Dimensional MXene-Polymer Heterostructure with Ordered In-Plane Mesochannels for High-Performance Capacitive Deionization.

http://liu.diva-portal.org/smash/get/diva2:504302/FULLTEXT01

Strain evolution during spinodal decomposition of TiAlN thin films

Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti1−xAlxN alloys. The elastic constant, C11, changes by more than 50% depending on the Al-content. Increasing the Al-content weakens the average bond strength in the local octahedral arrangements resulting in a more compliant material. On the other hand, it enhances the directional (covalent) nature of the nearest neighbor bonds that results in greater elastic anisotropy and higher sound velocities. The strong dependence of the elastic properties on the Al-content offers new insight into the detailed understanding of the spinodal decomposition and age hardening in Ti1−xAlxN alloys.

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Significant elastic anisotropy in Ti1−xAlxN alloys

Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the Al-content weakens the average bond strength in the local octahedral arrangements resulting in a more compliant material. On the other hand, it enhances the directional (covalent) nature of the nearest neighbor bonds that results in greater elastic anisotropy and higher sound velocities. The strong dependence of the elastic properties on the Al-content offers new insight into the detailed understanding of the spinodal decomposition and age hardening in Ti$_{1-x}$Al$_x$N alloys.

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Significant elastic anisotropy in Ti$_{1-x}$Al$_x$N alloys

http://liu.diva-portal.org/smash/get/diva2:716465/FULLTEXT01.pdf

In situ X-ray scattering study of the cubic to hexagonal transformation of AlN in Ti1−xAlxN

This paper describes details of the spinodal decomposition and coarsening in metastable cubic Ti0.33Al0.67N and Ti0.50Al0.50N coatings during isothermal annealing, studied by in-situ small angle x-ray scattering, in combination with phase field simulations. We show that the isostructural decomposition occurs in two stages. During the initial stage, spinodal decomposition, of the Ti0.50Al0.50N alloy, the phase separation proceeds with a constant compositional wavelength of � 2.8nm of the AlN- and TiN-rich domains. The time for spinodal decomposition depends on annealing temperature as well as alloy composition. After the spinodal decomposition, the coherent cubic AlN- and TiN-rich domains coarsen. The coarsening rate is kinetically limited by diffusion, which allowed us to estimate the diffusivity and activation energy of the metals to 1.4 � 10 � 6 m 2 s � 1 and 3.14eV at � 1 , respectively. V C 2013 AIP Publishing LLC .[ http://dx.doi.org/10.1063/1.4809573]

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Lina Rogström

Papers

Strain evolution during spinodal decomposition of TiAlN thin films

Significant elastic anisotropy in Ti1−xAlxN alloys

Significant elastic anisotropy in Ti$_{1-x}$Al$_x$N alloys

In situ X-ray scattering study of the cubic to hexagonal transformation of AlN in Ti1−xAlxN

Microstructure evolution during the isostructural decomposition of TiAlN—A combined in-situ small angle x-ray scattering and phase field study