Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grainscale interactions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F14%3A00484427" target="_blank" >RIV/68081723:_____/14:00484427 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1103/PhysRevB.90.184106" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.90.184106</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.90.184106" target="_blank" >10.1103/PhysRevB.90.184106</a>

Result language

angličtina

Original language name

Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grainscale interactions

Original language description

Despite the fast development of computational material modeling, the theoretical description of macroscopic elastic properties of textured polycrystalline aggregates starting from basic principles remains a challenging task. In this study we use a supercell-based approach to obtain the elastic properties of a random solid solution cubic Zr1-x Al-x N system as a function of the metallic sublattice composition and texture descriptors. The employed special quasirandom structures are optimized not only with respect to short-range-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 constant tensor components is achieved and an optimum trade-off between modeling of chemical disorder and computational limits regarding the supercell size and calculational time is proposed. The single-crystal elastic constants are shown to vary smoothly with composition, yielding x approximate to 0.5 an alloy constitution with an almost isotropic response. Consequently, polycrystals with this composition are suggested to have Young's modulus independent of the actual microstructure. This is indeed confirmed by explicit calculations of polycrystal elastic properties, both within the isotropic aggregate limit and with fiber textures with various orientations and sharpness. It turns out that for low AlN mole fractions, the spread of the possible Young's modulus data caused by the texture variation can be larger than 100 GPa. Consequently, our discussion of Young's modulus data of cubic Zr1-x Al-x N contains also the evaluation of the texture typical for thin films.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

90

Issue of the periodical within the volume

18

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

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UT code for WoS article

000348766500001

EID of the result in the Scopus database

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