Lattice parameters and local lattice distortions in fcc-Ni solutions

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Abstract

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 1solute 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.

Original languageEnglish (US)
Pages (from-to)562-569
Number of pages8
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume38
Issue number3
DOIs
StatePublished - Mar 1 2007

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Crystal lattices
Lattice constants
lattice parameters
solutes
Atoms
atoms
heat resistant alloys
Chemical analysis
Superalloys
coefficients
electronics
interactions

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

Cite this

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title = "Lattice parameters and local lattice distortions in fcc-Ni solutions",
abstract = "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 1solute 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.",
author = "Tao Wang and Long-qing Chen and Zi-kui Liu",
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T1 - Lattice parameters and local lattice distortions in fcc-Ni solutions

AU - Wang, Tao

AU - Chen, Long-qing

AU - Liu, Zi-kui

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N2 - 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 1solute 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.

AB - 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 1solute 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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