First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

Fang, H. Z.; Shang, S. L.; Wang, Y.; Liu, Z. K.; Alfonso, D.; Alman, D. E.; Shin, Y. K.; Zou, C. Y.; Lei, Y. K.; Wang, G. F.

doi:10.1063/1.4861380

Title: First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

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Abstract

This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.

Authors:

Fang, H. Z.; Shang, S. L.; Wang, Y.; Liu, Z. K. ^[1]; Alfonso, D.; Alman, D. E. ^[1]; Shin, Y. K.; Zou, C. Y.; Lei, Y. K.; Wang, G. F. ^[1]

National Energy Technology Laboratory Regional University Alliance, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236 (United States)

Publication Date:: Tue Jan 28 00:00:00 EST 2014

OSTI Identifier:: 22275669

Resource Type:: Journal Article

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 115; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BINDING ENERGY; CHARGE DENSITY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; FCC LATTICES; INTERSTITIALS; NICKEL; OXYGEN; SOLUBILITY; THERMAL DIFFUSIVITY; VACANCIES

Citation Formats


                    Fang, H. Z., Shang, S. L., Wang, Y., Liu, Z. K., Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Alfonso, D., Alman, D. E., National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236, Shin, Y. K., Zou, C. Y., Duin, A. C. T. van, Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Lei, Y. K., Wang, G. F., and Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pennsylvania 15261. First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques.  United States: N. p., 2014. 
        Web.  doi:10.1063/1.4861380.

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                    Fang, H. Z., Shang, S. L., Wang, Y., Liu, Z. K., Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Alfonso, D., Alman, D. E., National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236, Shin, Y. K., Zou, C. Y., Duin, A. C. T. van, Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Lei, Y. K., Wang, G. F., & Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pennsylvania 15261. First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques.  United States.  https://doi.org/10.1063/1.4861380

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                    Fang, H. Z., Shang, S. L., Wang, Y., Liu, Z. K., Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Alfonso, D., Alman, D. E., National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236, Shin, Y. K., Zou, C. Y., Duin, A. C. T. van, Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, Lei, Y. K., Wang, G. F., and Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pennsylvania 15261. 2014.  
        "First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques".  United States.  https://doi.org/10.1063/1.4861380.

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@article{osti_22275669,

  title        = {First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques},

  author       = {Fang, H. Z. and Shang, S. L. and Wang, Y. and Liu, Z. K. and Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 and Alfonso, D. and Alman, D. E. and National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, Pennsylvania 15236 and Shin, Y. K. and Zou, C. Y. and Duin, A. C. T. van and Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 and Lei, Y. K. and Wang, G. F. and Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pennsylvania 15261},

  abstractNote = {This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.},

  doi          = {10.1063/1.4861380},

  url          = {https://www.osti.gov/biblio/22275669},
  journal      = {Journal of Applied Physics},

  issn         = {0021-8979},

  number       = 4,

  volume       = 115,

  place        = {United States},

  year         = {Tue Jan 28 00:00:00 EST 2014},

  month        = {Tue Jan 28 00:00:00 EST 2014}

}

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