Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

Fabian Kies; Yuji Ikeda; Simon Ewald; Johannes H. Schleifenbaum; Bengt Hallstedt; Fritz Körmann; Christian Haase

doi:10.1016/j.scriptamat.2019.12.004

Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

Fabian Kies^*, Yuji Ikeda, Simon Ewald, Johannes H. Schleifenbaum, Bengt Hallstedt, Fritz Körmann, Christian Haase

^*Corresponding author for this work

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

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Abstract

Density functional theory (DFT) calculations were performed on Al_xC_yCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al_0.26C_yCoFeMnNi with 0, 1.37 and 2.70 at% C were designed by computational thermodynamics, produced by additive manufacturing (AM) and characterized by tensile tests and microstructure analysis. Twinning-induced plasticity (TWIP) was enhanced with increased C, which confirmed a decreased SFE. The combination of these methods provides a promising toolset for mechanism-oriented design of MPEAs with advanced mechanical properties.

Original language	English
Pages (from-to)	366-371
Journal	Scripta Materialia
Volume	178
DOIs	https://doi.org/10.1016/j.scriptamat.2019.12.004
Publication status	Published - 2020

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care

Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

Keywords

Additive manufacturing
Density functional theory (DFT)
High-entropy alloy
Mechanical properties
Multi-principal element alloy

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10.1016/j.scriptamat.2019.12.004

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title = "Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments",

abstract = "Density functional theory (DFT) calculations were performed on AlxCyCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al0.26CyCoFeMnNi with 0, 1.37 and 2.70 at% C were designed by computational thermodynamics, produced by additive manufacturing (AM) and characterized by tensile tests and microstructure analysis. Twinning-induced plasticity (TWIP) was enhanced with increased C, which confirmed a decreased SFE. The combination of these methods provides a promising toolset for mechanism-oriented design of MPEAs with advanced mechanical properties.",

keywords = "Additive manufacturing, Density functional theory (DFT), High-entropy alloy, Mechanical properties, Multi-principal element alloy",

author = "Fabian Kies and Yuji Ikeda and Simon Ewald and Schleifenbaum, {Johannes H.} and Bengt Hallstedt and Fritz K{\"o}rmann and Christian Haase",

note = "Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.",

year = "2020",

doi = "10.1016/j.scriptamat.2019.12.004",

language = "English",

volume = "178",

pages = "366--371",

journal = "Scripta Materialia",

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T1 - Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys

T2 - Ab initio calculations and experiments

AU - Kies, Fabian

AU - Ikeda, Yuji

AU - Ewald, Simon

AU - Schleifenbaum, Johannes H.

AU - Hallstedt, Bengt

AU - Körmann, Fritz

AU - Haase, Christian

N1 - Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

PY - 2020

Y1 - 2020

N2 - Density functional theory (DFT) calculations were performed on AlxCyCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al0.26CyCoFeMnNi with 0, 1.37 and 2.70 at% C were designed by computational thermodynamics, produced by additive manufacturing (AM) and characterized by tensile tests and microstructure analysis. Twinning-induced plasticity (TWIP) was enhanced with increased C, which confirmed a decreased SFE. The combination of these methods provides a promising toolset for mechanism-oriented design of MPEAs with advanced mechanical properties.

AB - Density functional theory (DFT) calculations were performed on AlxCyCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al0.26CyCoFeMnNi with 0, 1.37 and 2.70 at% C were designed by computational thermodynamics, produced by additive manufacturing (AM) and characterized by tensile tests and microstructure analysis. Twinning-induced plasticity (TWIP) was enhanced with increased C, which confirmed a decreased SFE. The combination of these methods provides a promising toolset for mechanism-oriented design of MPEAs with advanced mechanical properties.

KW - Additive manufacturing

KW - Density functional theory (DFT)

KW - High-entropy alloy

KW - Mechanical properties

KW - Multi-principal element alloy

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DO - 10.1016/j.scriptamat.2019.12.004

M3 - Article

AN - SCOPUS:85076260630

SN - 1359-6462

VL - 178

SP - 366

EP - 371

JO - Scripta Materialia

JF - Scripta Materialia

ER -

Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

Abstract

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Keywords

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