Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation

Elder, Kate L. M.; Berry, Joel; Perron, Aurélien; Bocklund, Brandon; Shittu, Jibril; Rietema, Connor J.; Henderson, Hunter B.; McCall, Scott K.; McKeown, Joseph T.

doi:10.1038/s41524-023-01031-6

Title: Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation

Abstract

Abstract Here the discovery of refractory multi-principal element alloys (MPEAs) with high-temperature strength and stability is pursued within a constrained and application-relevant design space. A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family. A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found. Twelve sets of high-performing alloys are identified, each set optimized for one combination of phase constraint, optimization target, and temperature range. Preliminary mechanical tests support the viability of the method. This work highlights the importance of considering phase stability, exploring non-equiatomic regions of composition space, and applying application-relevant constraints. Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs, design guidelines, and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date.

Authors:

; Berry, Joel;

; Bocklund, Brandon; Shittu, Jibril;

; Henderson, Hunter B.; McCall, Scott K.;

Publication Date:: Mon May 29 00:00:00 EDT 2023

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1975559

Alternate Identifier(s):: OSTI ID: 1984187

Report Number(s):: LLNL-JRNL-840231
Journal ID: ISSN 2057-3960; 88; PII: 1031

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Published Article

Journal Name:: npj Computational Materials

Additional Journal Information:: Journal Name: npj Computational Materials Journal Volume: 9 Journal Issue: 1; Journal ID: ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; Physics; computational methods; mechanical properties; metals and alloys

Citation Formats


                    Elder, Kate L. M., Berry, Joel, Perron, Aurélien, Bocklund, Brandon, Shittu, Jibril, Rietema, Connor J., Henderson, Hunter B., McCall, Scott K., and McKeown, Joseph T. Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation.  United Kingdom: N. p., 2023. 
Web.  doi:10.1038/s41524-023-01031-6.

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                    Elder, Kate L. M., Berry, Joel, Perron, Aurélien, Bocklund, Brandon, Shittu, Jibril, Rietema, Connor J., Henderson, Hunter B., McCall, Scott K., & McKeown, Joseph T. Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation.  United Kingdom.  https://doi.org/10.1038/s41524-023-01031-6

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                    Elder, Kate L. M., Berry, Joel, Perron, Aurélien, Bocklund, Brandon, Shittu, Jibril, Rietema, Connor J., Henderson, Hunter B., McCall, Scott K., and McKeown, Joseph T. Mon .  
"Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation".  United Kingdom.  https://doi.org/10.1038/s41524-023-01031-6.

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@article{osti_1975559,

  title        = {Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation},

  author       = {Elder, Kate L. M. and Berry, Joel and Perron, Aurélien and Bocklund, Brandon and Shittu, Jibril and Rietema, Connor J. and Henderson, Hunter B. and McCall, Scott K. and McKeown, Joseph T.},

  abstractNote = {Abstract Here the discovery of refractory multi-principal element alloys (MPEAs) with high-temperature strength and stability is pursued within a constrained and application-relevant design space. A comprehensive approach is developed and applied to explore all 165 ternary systems in the Al-Ce-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family. A subset of ternary systems that contain large areas in composition–temperature space with high strength and robust BCC phase stability is found. Twelve sets of high-performing alloys are identified, each set optimized for one combination of phase constraint, optimization target, and temperature range. Preliminary mechanical tests support the viability of the method. This work highlights the importance of considering phase stability, exploring non-equiatomic regions of composition space, and applying application-relevant constraints. Parts I and II provide three down-selection techniques for identifying high-performing BCC refractory MPEAs, design guidelines, and many candidates predicted to have BCC phase stability and strengths 2–3 times higher than any reported to date.},

  doi          = {10.1038/s41524-023-01031-6},

  journal      = {npj Computational Materials},

  number       = 1,

  volume       = 9,

  place        = {United Kingdom},

  year         = {Mon May 29 00:00:00 EDT 2023},

  month        = {Mon May 29 00:00:00 EDT 2023}

}

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Title: Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: comprehensive ternary design and validation

Abstract

Citation Formats

A ductility criterion for bcc high entropy alloys journal, July 2021

Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys journal, May 2011

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Microstructural development in equiatomic multicomponent alloys journal, July 2004

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Alloy Design and Properties Optimization of High-Entropy Alloys journal, July 2012

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A Review of the Latest Developments in the Field of Refractory High-Entropy Alloys journal, May 2021

A critical review of high entropy alloys and related concepts journal, January 2017

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Expanded dataset of mechanical properties and observed phases of multi-principal element alloys
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Microstructural development in equiatomic multicomponent alloys
journal, July 2004

Refractory high-entropy alloys
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A brief history of CALPHAD
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Alloy Design and Properties Optimization of High-Entropy Alloys
journal, July 2012

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

A Review of the Latest Developments in the Field of Refractory High-Entropy Alloys
journal, May 2021

A critical review of high entropy alloys and related concepts
journal, January 2017

Microstructures and properties of high-entropy alloys
journal, April 2014

Achieving high strength and ductility in nitrogen-doped refractory high-entropy alloys
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High temperature strength of refractory complex concentrated alloys
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Computational Thermodynamics
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