Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Singh, Prashant; Acemi, Cafer; Kuchibhotla, Aditya; Vela, Brent; Sharma, Prince; Zhang, Weiwei; Mason, Paul; Balasubramanian, Ganesh; Karaman, Ibrahim; Arroyave, Raymundo; Hipwell, M. Cynthia; Johnson, Duane D.

doi:10.1016/j.actamat.2024.120032

Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

Journal Article · Wed May 22 00:00:00 EDT 2024 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2024.120032· OSTI ID:2368780

Singh, Prashant ^[1]; Acemi, Cafer ^[2]; Kuchibhotla, Aditya ^[2]; Vela, Brent ^[2]; Sharma, Prince ^[3]; Zhang, Weiwei ^[4]; Mason, Paul ^[4]; Balasubramanian, Ganesh ^[5]; Karaman, Ibrahim ^[2]; Arroyave, Raymundo ^[2]; Hipwell, M. Cynthia ^[2]; Johnson, Duane D. ^[6]

Ames Laboratory (AMES), Ames, IA (United States); Texas A & M University, College Station, TX (United States)
Texas A & M University, College Station, TX (United States)
Ames Laboratory (AMES), Ames, IA (United States); Lehigh University, Bethlehem, PA (United States)
Thermo-Calc Software Inc., McMurray, PA (United States)
Lehigh University, Bethlehem, PA (United States)
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Additive Manufacturing (AM) has opened new frontiers for the design of refractory high-entropy alloys (HEAs) for high-temperature applications. The thermal conductivity of the AM feedstock is among the most important thermo-physical properties that control the melting and solidification process. Despite its significance, there remains a notable gap in both computational and experimental research concerning the thermal conductivity of HEAs. Here, we use density functional theory (DFT) to systematically investigate the alloying effects on the transport properties of Ti-Cr-Mo-W-V-Nb-Ta RHEAs, including electrical and thermal conductivities and Seebeck coefficient. The relaxation time of charge carriers is a key underlying parameter determining thermal conductivity that is exceedingly challenging to predict from first principles alone, and we thus follow the approach by Mukherjee, Satsangi, and Singh [Chem Mater 32, 6507 (2022)] to optimize the relaxation time for RHEAs. Here we validated thermal conductivity predictions on elemental solids, binary and ternary alloys, and RHEAs and compared them against thermodynamic (CALPHAD) predictions and our experiments with good correlations. To understand observed trends in thermal conductivity, we assessed the phase stability, electronic structure, phonon, and intrinsic- and tensile strength of down-selected RHEAs. Our electronic structure and phonon results connect well with the observed compositional trends for thermal transport in RHEAs. Our DFT assessment and CALPHAD predictions provide a unique design guide for RHEAs with tailored thermal conductivity, a critical consideration for AM and thermal-management applications.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Advanced Research Projects Agency - Energy (ARPA-E); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF); National Aeronautics and Space Administration (NASA)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2368780

Report Number(s):: IS-J--11,346

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 276; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
CALPHAD
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time-domain thermoreflectance
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Alloying Effects on the Transport Properties of Refractory High-entropy Alloys

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