Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys

Shunli Shang, Yi Wang, Yong Du, Mart A. Tschopp, Zi-kui Liu

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Stacking fault energy (γSF) for dilute multicomponent Ni-base alloys has been modeled using an integrating CALPHAD (calculation of phase diagram) modeling approach and first-principles alias shear deformation calculations of unary, binary, and ternary alloys. The present first-principles results of γSF from 55 Ni70X1Y 1 (X and Y are 11 alloying elements of Al, Mo, Nb, Os, Re, Ru, Ta, Tc, Ti, V, and W) indicate that the more the structural similarity between X and Y, the smaller the ternary interaction of γSF; and the variation of γSF due to alloying elements is similar to that of bulk modulus.

Original languageEnglish (US)
Pages (from-to)50-55
Number of pages6
JournalComputational Materials Science
Volume91
DOIs
StatePublished - Jan 1 2014

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stacking fault energy
First-principles Calculation
Computational Modeling
Stacking faults
Stacking
Fault
Predict
Alloying elements
First-principles
Energy
Ternary
alloying
Bulk Modulus
Structural Similarity
Ternary alloys
ternary alloys
Binary alloys
Unary
Shear Deformation
binary alloys

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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abstract = "Stacking fault energy (γSF) for dilute multicomponent Ni-base alloys has been modeled using an integrating CALPHAD (calculation of phase diagram) modeling approach and first-principles alias shear deformation calculations of unary, binary, and ternary alloys. The present first-principles results of γSF from 55 Ni70X1Y 1 (X and Y are 11 alloying elements of Al, Mo, Nb, Os, Re, Ru, Ta, Tc, Ti, V, and W) indicate that the more the structural similarity between X and Y, the smaller the ternary interaction of γSF; and the variation of γSF due to alloying elements is similar to that of bulk modulus.",
author = "Shunli Shang and Yi Wang and Yong Du and Tschopp, {Mart A.} and Zi-kui Liu",
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AU - Shang, Shunli

AU - Wang, Yi

AU - Du, Yong

AU - Tschopp, Mart A.

AU - Liu, Zi-kui

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AB - Stacking fault energy (γSF) for dilute multicomponent Ni-base alloys has been modeled using an integrating CALPHAD (calculation of phase diagram) modeling approach and first-principles alias shear deformation calculations of unary, binary, and ternary alloys. The present first-principles results of γSF from 55 Ni70X1Y 1 (X and Y are 11 alloying elements of Al, Mo, Nb, Os, Re, Ru, Ta, Tc, Ti, V, and W) indicate that the more the structural similarity between X and Y, the smaller the ternary interaction of γSF; and the variation of γSF due to alloying elements is similar to that of bulk modulus.

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