English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Despite the fast development of computational materials modelling,theoretical description of macroscopic elastic properties of texturedpolycrystalline aggregates starting from basic principles remains a challengingtask. In this communication we use a supercell-based approach to obtain theelastic properties of random solid solution cubic ZrAlN system as a function ofthe metallic sublattice composition and texture descriptors. The employedspecial quasi-random structures are optimised not only with respect to shortrange order parameters, but also to make the three cubic directions$[1\,0\,0]$, $[0\,1\,0]$, and $[0\,0\,1]$ as similar as possible. In this way,only a small spread of elastic constants tensor components is achieved and anoptimum trade-off between modelling of chemical disorder and computationallimits regarding the supercell size is achieved. The single crystal elasticconstants are shown to vary smoothly with composition, yielding$x\approx0.4$-0.5 an alloy constitution with an almost isotropic response.Consequently, polycrystals with this composition are suggested to have Young'smodulus independent on the actual microstructure. This is indeed confirmed byexplicit calculations of polycrystal elastic properties, both within theisotropic aggregate limit, as well as with fibre textures with variousorientations and sharpness. It turns out, that for low AlN mole fractions, thespread of the possible Young's moduli data caused by the texture variation canbe larger than 100 GPa. Consequently, our discussion of Young's modulus data ofcubic ZrAlN contains also the evaluation of the texture typical for thin films.

Macroscopic Elastic Properties of Textured ZrN--AlN Polycrystalline Aggregates: From Ab initio Calculations to Grain-Scale Interactions