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Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni3Al interfacial free energy from first principles calculations

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Abstract

The temperature dependencies of the γ(f.c.c.)-Ni/γ′-Ni3Al(L12) interfacial free energy for the {100}, {110}, and {111} interfaces are calculated using first-principles calculations, including both coherency strain energy and phonon vibrational entropy. Calculations performed including ferromagnetic effects predict that the {100}-type interface has the smallest free energy at different elevated temperatures, while alternatively the {111}-type interface has the smallest free energy when ferromagnetism is absent; the latter result is inconsistent with experimental observations of γ′-Ni3Al-precipitates in Ni–Al alloys faceted strongly on {100}-type planes. The γ(f.c.c.)-Ni/γ′-Ni3Al interfacial free energies for the {100}, {110}, and {111} interfaces decrease with increasing temperature due to vibrational entropy. The predicted morphology of γ′-Ni3Al(L12) precipitates, based on a Wulff construction, is a Great Rhombicuboctahedron (or Truncated Cuboctahedron), which is one of the 13 Archimedean solids, with 6-{100}, 12-{110}, and 8-{111} facets. The first-principles calculated morphology of a γ′-Ni3Al(L12) precipitate is in agreement with experimental three-dimensional atom-probe tomographic observations of cuboidal L12 precipitates with large {100}-type facets in a Ni-13.0 at.% Al alloy aged at 823 K for 4096 h. At 823 K this alloy has a lattice parameter mismatch of 0.004 ± 0.001 between the γ(f.c.c.)-Ni-matrix and the γ′-Ni3Al-precipitates.

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Acknowledgements

This research is supported by National Science Foundation, Division of Materials Research, number DMR-080461, Dr. A. J. Ardell, and Dr. E. Taleff, grant monitors. Dr. R. D. Noebe, NASA Glenn Research Center, Cleveland, Ohio, is kindly thanked for processing, aging and preparing the Ni-13 at.% Al for atom-probe tomography. We thank Prof. C. Wolverton for many helpful discussions and suggestions. Atom-probe tomographic measurements were performed at the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph was purchased and upgraded with funding from NSF-MRI (DMR-0420532) and ONR-DURIP (N00014-0400798, N00014-0610539, NOOO14-0910781) grants and ISEN.

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  1. Department of Materials Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, IL, 60208-3108, USA

    Zugang Mao, Christopher Booth-Morrison, Elizaveta Plotnikov & David N. Seidman

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  1. Zugang Mao
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  2. Christopher Booth-Morrison
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  3. Elizaveta Plotnikov
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  4. David N. Seidman
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Correspondence to David N. Seidman.

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Mao, Z., Booth-Morrison, C., Plotnikov, E. et al. Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni3Al interfacial free energy from first principles calculations. J Mater Sci 47, 7653–7659 (2012). https://doi.org/10.1007/s10853-012-6399-x

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