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Atomic diffusion in liquid nickel: First-principles modeling.

Martin Walbrühl1, Andreas Blomqvist2, Pavel A Korzhavyi1

  • 1Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44, Stockholm, Sweden.

The Journal of Chemical Physics
|July 2, 2018
PubMed
Summary
This summary is machine-generated.

This study calculates diffusion coefficients in liquid nickel using ab initio molecular dynamics. The findings are crucial for developing advanced nickel-based superalloys and cemented carbides.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Diffusion coefficients in liquid nickel are critical for materials development.
  • Experimental data for impurity diffusion in liquid nickel is scarce.

Purpose of the Study:

  • To calculate self- and impurity diffusion coefficients in liquid nickel systems.
  • To investigate the temperature and concentration dependence of diffusion.
  • To provide data relevant for nickel-based superalloys and cemented carbides.

Main Methods:

  • Utilizing the ab initio molecular dynamics approach.
  • Performing simulations at temperatures ranging from 1903 to 2303 K.
  • Analyzing temperature-dependent diffusion coefficients and concentration-dependent impurity diffusion.

Main Results:

  • Calculated self- and impurity diffusion coefficients for various Ni-X systems (X=C, Co, N, Nb, Ta, Ti, W).
  • Determined activation energies and frequency factors for temperature-dependent diffusion.
  • Investigated concentration-dependent impurity diffusion in the Ni-Co system.
  • Achieved excellent agreement with limited existing experimental data.

Conclusions:

  • The study provides essential theoretical data for liquid nickel diffusion.
  • The findings support the development of advanced nickel-based superalloys and cemented carbides.
  • Ab initio molecular dynamics is a reliable method for assessing diffusion in liquid metals.