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Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions

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The lattice parameters and the local lattice distortions around solute atoms in fcc-Ni solutions were studied using first-principles calculations. The solute atoms considered include Al, Co, Cr, Hf, Mo, Nb, Re, Ru, Ta, Ti, and W. The calculations were performed using supercells with 1 solute atom and 107 solvent atoms. It is found that the atomic size difference, the electronic interactions, and the magnetic spin relations between the solute and solvent atoms all contribute to the lattice distortions. Based on the results from first-principles calculations, the linear composition coefficients of fcc Ni lattice parameter for different solutes were determined, and the lattice parameters of multicomponent Ni-base superalloys as a function of solute composition were predicted. The results are compared with existing experimental measurements, and good agreements are obtained for both the compositional dependence of lattice parameters and the local lattice distortions.

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Acknowledgments

The authors are grateful for the financial support from the NASA UEET program under Grant No. NCC3-920 and the National Science Foundation through Grant Nos. DMR-9983532, DMR-0122638, and DMR-0205232.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

    Tao Wang (Post Doctorate), Long-Qing Chen (Professor) & Zi-Kui Liu (Professor)

  2. Department of Materials Science and Engineering, Iowa State University, Ames, IA, 50011, USA

    Tao Wang (Post Doctorate)

Authors
  1. Tao Wang
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  2. Long-Qing Chen
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  3. Zi-Kui Liu
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Correspondence to Tao Wang.

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Manuscript submitted June 27, 2006.

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Wang, T., Chen, LQ. & Liu, ZK. Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions. Metall Mater Trans A 38, 562–569 (2007). https://doi.org/10.1007/s11661-007-9091-z

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