Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases

M. Friák, D. Tytko, D. Holec, P. P. Choi, P. Eisenlohr, D. Raabe, J. Neugebauer

    Research output: Contribution to journalArticle

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    Abstract

    A theory-guided materials design of nano-scaled superlattices containing metastable phases is critically important for future development of advanced lamellar composites with application-dictated stiffness and hardness. Our study combining theoretical and experimental methods exemplifies the strength of this approach for the case of the elastic properties of AlN/CrN superlattices that were deposited by reactive radio-frequency magnetron sputtering with a bilayer period of 4 nm. Importantly, CrN stabilizes AlN in a metastable B1 (rock salt) cubic phase only in the form of a layer that is very thin, up to a few nanometers. Due to the fact that B1-AlN crystals do not exist as bulk materials, experimental data for this phase are not available. Therefore, quantum-mechanical calculations have been applied to simulate an AlN/CrN superlattice with a similar bilayer period. The ab initio predicted Young's modulus (428 GPa) along the [001] direction is in excellent agreement with measured nano-indentation values (408 32 GPa). Aiming at a future rapid high-throughput materials design of superlattices, we have also tested predictions obtained within linear-elasticity continuum modeling using elastic properties of B1-CrN and B1-AlN phases as input. Using single-crystal elastic constants from ab initio calculations for both phases, we demonstrate the reliability of this approach to design nano-patterned coherent superlattices with unprecedented and potentially superior properties.

    Original languageEnglish (US)
    Article number093004
    JournalNew Journal of Physics
    Volume17
    Issue number9
    DOIs
    StatePublished - Sep 2 2015

    Profile

    superlattices
    elastic properties
    stiffness
    continuum modeling
    halites
    nanoindentation
    modulus of elasticity
    radio frequencies
    magnetron sputtering
    hardness
    composite materials
    probes
    single crystals
    predictions
    crystals
    atoms

    Keywords

    • ab initio
    • composites
    • elasticity
    • nitrides
    • superlattices
    • Young's modulus

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases. / Friák, M.; Tytko, D.; Holec, D.; Choi, P. P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J.

    In: New Journal of Physics, Vol. 17, No. 9, 093004, 02.09.2015.

    Research output: Contribution to journalArticle

    Friák, M.; Tytko, D.; Holec, D.; Choi, P. P.; Eisenlohr, P.; Raabe, D.; Neugebauer, J. / Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases.

    In: New Journal of Physics, Vol. 17, No. 9, 093004, 02.09.2015.

    Research output: Contribution to journalArticle

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