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

doi:10.1016/j.commatsci.2014.04.040

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 journal › Article › peer-review

10 Scopus citations

Abstract

Stacking fault energy (γ_SF) 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 γ_SF 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 γ_SF; and the variation of γ_SF due to alloying elements is similar to that of bulk modulus.

Original language	English (US)
Pages (from-to)	50-55
Number of pages	6
Journal	Computational Materials Science
Volume	91
DOIs	https://doi.org/10.1016/j.commatsci.2014.04.040
State	Published - Aug 2014

All Science Journal Classification (ASJC) codes

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

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

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 Liu, {Zi Kui}",

year = "2014",

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doi = "10.1016/j.commatsci.2014.04.040",

language = "English (US)",

volume = "91",

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journal = "Computational Materials Science",

issn = "0927-0256",

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T1 - Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys

AU - Shang, Shunli

AU - Wang, Yi

AU - Du, Yong

AU - Tschopp, Mart A.

AU - Liu, Zi Kui

PY - 2014/8

Y1 - 2014/8

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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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