Magnetic response of (Cr,Al,Si)N nanocrystallites on the microstructure of Cr—Al—Si—N nanocomposites

Abstract

Cathodic arc evaporation / Unbalanced magnetron sputtering / High power impulse magnetron sputtering / X-ray diffraction / Transmission electron microscopy / Ab initio calculations Abstract. A combination of microstructure analysis and ab initio calculations helped us to describe the interplay between the microstructure of Cr--Al--Si--N thin film nanocomposites and the ordering of the magnetic moments in the chromium-rich phase of (Cr,Al)N. The microstructure of the Cr--Al--Si--N nanocomposites was modified through the degree of ionisation of the deposited species in three physical vapour deposition processes -cathodic arc evaporation, unbalanced magnetron sputtering and high power impulse magnetron sputtering. According to the results of the ab initio calculations, the magnetic ordering was concluded from the expansion of the elementary cell and from the change of the crystal anisotropy of the elastic constants of (Cr,Al)N; these microstructure features were obtained from X-ray diffraction experiments. The microstructure of the Cr--Al--Si--N nanocomposites was furthermore characterised using the combination of X-ray diffraction and transmission electron microscopy with high resolution in order to obtain information about the phase composition of the thin films, distribution of individual elements and the crystallite size.

Interface phenomena in (super)hard nitride nanocomposites: from coatings to bulk materials

“…16) were used for calculation of the stress free lattice parameters and residual stresses as described, e.g., in ref. 100. The stress-free lattice parameters of the coatings Ti 0.38 Al 0.62 N and Ti 0.39 Al 0.53 Si 0.08 N calculated for the Poisson ratio 0.3 104 are (0.4164 AE 0.0004) nm and (0.4242 AE 0.0005) nm, respectively.…”

“…5. This orientation relationship was found experimentally in the fcc-(Ti,Al)N-w-AlN nanocomposite with the overall chemical composition Ti 0.5 Al 0.5 N. 42 For this mutual orientation of fcc-(Ti,Al)N and w-AlN, the lattice planes ( % 1 % 11) of fcc-(Ti,Al)N crystallizing in the space group Fm % 3m are parallel to the lattice planes (002) of w-AlN crystallizing in the space group P6 3 mc; the parallel in-plane directions are [1 % 10] in fcc-(Ti,Al)N and [100] in w-AlN. An analogous orientation relationship was observed between cubic boron nitride (c-BN, space group F % 43m) and wurtzitic boron nitride (w-BN, space group P6 3 mc) in BN nanocomposites (cf.…”

“…Modifications of the sin 2 c method, which are capable of determining the residual stresses and stress-free lattice parameters in highly anisotropic phases from an incomplete set of elastic constants, were described in ref. 100.…”

Thickness independence of antiferroelectric domain characteristic sizes in epitaxial PbZrO3/SrRuO3/SrTiO3 films

“…Moving from the abstract picture of isolated crystallites above to the more real picture with domains in the film, one needs, in principle, to consider different additional effects, such as inter-domain interference. There have been attempts at accounting for similar effects in powder-scattering studies of nanocrystalline assemblies (Rafaja et al, 2010), where the researchers managed to distinguish the two scattering regimes. For small wavevector transfers (which correspond to long wavelengths), the crystallites scattered the radiation as if they were partially coherent with each other; the scattering took place as if the crystallite assemblies worked like a single big whole.…”

On the possibility of a hetero-epitaxial Fe/ZrO2interface: a density-functional-theory point of view

“…The energy-volume curves were calculated by a deformation of the unit cell and a subsequent fitting to an equation of state according to Vinet [20]. The elastic constants have been obtained from a stress-strain approach [21] and a Voigt-Reuss-Hill approach for the elastic moduli [22], which has been used successfully before [23].…”