Combined atom probe tomography and first-principles calculations for studying atomistic interactions between tungsten and tantalum in nickel-based alloys

Yaron Amouyal; Zugang Mao; David N. Seidman

doi:10.1016/j.actamat.2014.03.064

Combined atom probe tomography and first-principles calculations for studying atomistic interactions between tungsten and tantalum in nickel-based alloys

Yaron Amouyal, Zugang Mao, David N. Seidman^*

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Abstract

We investigate the partitioning behavior of tungsten to the γ(face-centered cubic) and γ′(L1₂) phases in Ni-based alloys employing atom probe tomography (APT), first-principles calculations and computational thermodynamics. Several APT studies of Ni-based alloys indicate that the partitioning of tungsten atoms to the γ′(L1₂) phase is reversed in favor of the γ phase due to tantalum atom additions. First-principles calculations of substitutional formation energies at 0 K indicate that tungsten and tantalum atoms share the aluminum sublattice sites of the γ′(L1₂) phase, and that tantalum has a larger tendency to partition to the γ′(L1 ₂) phase than does W. We also calculate the binding energies of W-W and Ta-W dimers in the γ(fcc) and γ′(L1₂) phases, respectively, and use these values in a quantitative model to demonstrate that interatomic interactions between tungsten and tantalum atoms play a significant role in the partitioning reversal of tungsten.

Original language	English (US)
Pages (from-to)	296-308
Number of pages	13
Journal	Acta Materialia
Volume	74
DOIs	https://doi.org/10.1016/j.actamat.2014.03.064
State	Published - Aug 1 2014

Funding

This research was supported by MEANS II AFOSR, Grant No. FA9550-05-1-0089, and the National Science Foundation (NSF) – USA , Grant No. DMR-0804610 , for Z.M.’s work. Y.A. wishes to acknowledge the Marie Curie IOF support under the 7th framework program of the commission of the European community. Dr. Larry Graham (PCC Airfoils) and Prof. Tresa Pollock (University of California, Santa Barbara) are kindly thanked for supplying alloys. The authors wish to thank Dr. Ronald D. Noebe for aging alloys and Dr. Chantal K. Sudbrack (NASA Glenn Research Center, Cleveland OH) for performing JMatPro calculations. Atom probe tomographic measurements were performed in the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph was purchased and upgraded with funding from NSF-MRI (DMR-0420532, Dr. Charles Bouldin, grant officer) and ONR-DURIP (N00014-0400798, N00014-0610539, N00014-0910781, Dr. Julie Cristodoulou, grant officer) grants. The authors also wish to thank Dr. Dieter Isheim for managing NUCAPT, as well as Dr. Chris Booth-Morrison and Mr. Jeff W. Doak (Northwestern University), Prof. Donald J. Siegel (University of Michigan, Ann Arbor) and Dr. Alexander Katsman (Department of Materials Science & Engineering, Technion) for helpful discussions.

Keywords

Atom probe tomography
Binding energy
First-principles calculations
Ni-based superalloys
Partitioning ratio

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2014.03.064

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title = "Combined atom probe tomography and first-principles calculations for studying atomistic interactions between tungsten and tantalum in nickel-based alloys",

abstract = "We investigate the partitioning behavior of tungsten to the γ(face-centered cubic) and γ′(L12) phases in Ni-based alloys employing atom probe tomography (APT), first-principles calculations and computational thermodynamics. Several APT studies of Ni-based alloys indicate that the partitioning of tungsten atoms to the γ′(L12) phase is reversed in favor of the γ phase due to tantalum atom additions. First-principles calculations of substitutional formation energies at 0 K indicate that tungsten and tantalum atoms share the aluminum sublattice sites of the γ′(L12) phase, and that tantalum has a larger tendency to partition to the γ′(L1 2) phase than does W. We also calculate the binding energies of W-W and Ta-W dimers in the γ(fcc) and γ′(L12) phases, respectively, and use these values in a quantitative model to demonstrate that interatomic interactions between tungsten and tantalum atoms play a significant role in the partitioning reversal of tungsten.",

keywords = "Atom probe tomography, Binding energy, First-principles calculations, Ni-based superalloys, Partitioning ratio",

author = "Yaron Amouyal and Zugang Mao and Seidman, {David N.}",

note = "Funding Information: This research was supported by MEANS II AFOSR, Grant No. FA9550-05-1-0089, and the National Science Foundation (NSF) – USA , Grant No. DMR-0804610 , for Z.M.{\textquoteright}s work. Y.A. wishes to acknowledge the Marie Curie IOF support under the 7th framework program of the commission of the European community. Dr. Larry Graham (PCC Airfoils) and Prof. Tresa Pollock (University of California, Santa Barbara) are kindly thanked for supplying alloys. The authors wish to thank Dr. Ronald D. Noebe for aging alloys and Dr. Chantal K. Sudbrack (NASA Glenn Research Center, Cleveland OH) for performing JMatPro calculations. Atom probe tomographic measurements were performed in the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph was purchased and upgraded with funding from NSF-MRI (DMR-0420532, Dr. Charles Bouldin, grant officer) and ONR-DURIP (N00014-0400798, N00014-0610539, N00014-0910781, Dr. Julie Cristodoulou, grant officer) grants. The authors also wish to thank Dr. Dieter Isheim for managing NUCAPT, as well as Dr. Chris Booth-Morrison and Mr. Jeff W. Doak (Northwestern University), Prof. Donald J. Siegel (University of Michigan, Ann Arbor) and Dr. Alexander Katsman (Department of Materials Science & Engineering, Technion) for helpful discussions. ",

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T1 - Combined atom probe tomography and first-principles calculations for studying atomistic interactions between tungsten and tantalum in nickel-based alloys

AU - Amouyal, Yaron

AU - Mao, Zugang

AU - Seidman, David N.

N1 - Funding Information: This research was supported by MEANS II AFOSR, Grant No. FA9550-05-1-0089, and the National Science Foundation (NSF) – USA , Grant No. DMR-0804610 , for Z.M.’s work. Y.A. wishes to acknowledge the Marie Curie IOF support under the 7th framework program of the commission of the European community. Dr. Larry Graham (PCC Airfoils) and Prof. Tresa Pollock (University of California, Santa Barbara) are kindly thanked for supplying alloys. The authors wish to thank Dr. Ronald D. Noebe for aging alloys and Dr. Chantal K. Sudbrack (NASA Glenn Research Center, Cleveland OH) for performing JMatPro calculations. Atom probe tomographic measurements were performed in the Northwestern University Center for Atom-Probe Tomography (NUCAPT). The LEAP tomograph was purchased and upgraded with funding from NSF-MRI (DMR-0420532, Dr. Charles Bouldin, grant officer) and ONR-DURIP (N00014-0400798, N00014-0610539, N00014-0910781, Dr. Julie Cristodoulou, grant officer) grants. The authors also wish to thank Dr. Dieter Isheim for managing NUCAPT, as well as Dr. Chris Booth-Morrison and Mr. Jeff W. Doak (Northwestern University), Prof. Donald J. Siegel (University of Michigan, Ann Arbor) and Dr. Alexander Katsman (Department of Materials Science & Engineering, Technion) for helpful discussions.

PY - 2014/8/1

Y1 - 2014/8/1

N2 - We investigate the partitioning behavior of tungsten to the γ(face-centered cubic) and γ′(L12) phases in Ni-based alloys employing atom probe tomography (APT), first-principles calculations and computational thermodynamics. Several APT studies of Ni-based alloys indicate that the partitioning of tungsten atoms to the γ′(L12) phase is reversed in favor of the γ phase due to tantalum atom additions. First-principles calculations of substitutional formation energies at 0 K indicate that tungsten and tantalum atoms share the aluminum sublattice sites of the γ′(L12) phase, and that tantalum has a larger tendency to partition to the γ′(L1 2) phase than does W. We also calculate the binding energies of W-W and Ta-W dimers in the γ(fcc) and γ′(L12) phases, respectively, and use these values in a quantitative model to demonstrate that interatomic interactions between tungsten and tantalum atoms play a significant role in the partitioning reversal of tungsten.

AB - We investigate the partitioning behavior of tungsten to the γ(face-centered cubic) and γ′(L12) phases in Ni-based alloys employing atom probe tomography (APT), first-principles calculations and computational thermodynamics. Several APT studies of Ni-based alloys indicate that the partitioning of tungsten atoms to the γ′(L12) phase is reversed in favor of the γ phase due to tantalum atom additions. First-principles calculations of substitutional formation energies at 0 K indicate that tungsten and tantalum atoms share the aluminum sublattice sites of the γ′(L12) phase, and that tantalum has a larger tendency to partition to the γ′(L1 2) phase than does W. We also calculate the binding energies of W-W and Ta-W dimers in the γ(fcc) and γ′(L12) phases, respectively, and use these values in a quantitative model to demonstrate that interatomic interactions between tungsten and tantalum atoms play a significant role in the partitioning reversal of tungsten.

KW - Atom probe tomography

KW - Binding energy

KW - First-principles calculations

KW - Ni-based superalloys

KW - Partitioning ratio

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DO - 10.1016/j.actamat.2014.03.064

M3 - Article

AN - SCOPUS:84900971912

SN - 1359-6454

VL - 74

SP - 296

EP - 308

JO - Acta Materialia

JF - Acta Materialia

ER -

Combined atom probe tomography and first-principles calculations for studying atomistic interactions between tungsten and tantalum in nickel-based alloys

Abstract

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Keywords

ASJC Scopus subject areas

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