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Pseudoelastic Deformation in Refractory (MoW) 85Zr 7.5(TaTi) 7.5 High-Entropy Alloy

27 Pages Posted: 1 Jul 2021 Publication Status: Published

See all articles by A. Sharma

A. Sharma

Iowa State University - Ames Laboratory, U.S. Department of Energy

Prashant Singh

Iowa State University - Ames Laboratory, U.S. Department of Energy

Tanner Kirk

Texas A&M University - Department of Materials Science and Engineering

Valery I. Levitas

Iowa State University - Department of Aerospace Engineering; Iowa State University - Department of Mechanical Engineering; Government of the United States of America - Ames Laboratory

Peter K. Liaw

University of Tennessee, Knoxville - Department of Material Science and Engineering

Ganesh Balasubramanian

Lehigh University - Department of Mechanical Engineering and Mechanics

R. Arroyave

Texas A&M University - Department of Materials Science and Engineering

Duane D. Johnson

Iowa State University - Ames Laboratory, U.S. Department of Energy

Abstract

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW)xZry(TaTi)1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W ≥ 85 at.%, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW)85Zr7.5(TaTi)7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. This alloy shows identical cyclic deformation characteristics during uniaxial <100> loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

Keywords: High-entropy alloy, Pseudoelasticity, DFT, CALPHAD, Molecular Dynamics

Suggested Citation

Sharma, A. and Singh, Prashant and Kirk, Tanner and Levitas, Valery I. and Liaw, Peter K. and Balasubramanian, Ganesh and Arroyave, R. and Johnson, Duane D., Pseudoelastic Deformation in Refractory (MoW) 85Zr 7.5(TaTi) 7.5 High-Entropy Alloy. Available at SSRN: https://ssrn.com/abstract=3878354 or http://dx.doi.org/10.2139/ssrn.3878354

A. Sharma

Iowa State University - Ames Laboratory, U.S. Department of Energy ( email )

Ames, IA 50011-2063
United States

Prashant Singh (Contact Author)

Iowa State University - Ames Laboratory, U.S. Department of Energy

Ames, IA 50011-2063
United States

Tanner Kirk

Texas A&M University - Department of Materials Science and Engineering ( email )

Langford Building A
798 Ross St.
College Station, TX 77843-3137
United States

Valery I. Levitas

Iowa State University - Department of Aerospace Engineering ( email )

Ames, IA
United States

Iowa State University - Department of Mechanical Engineering ( email )

Ames, IA
United States

Government of the United States of America - Ames Laboratory ( email )

Ames, IA 50011-2063
United States

Peter K. Liaw

University of Tennessee, Knoxville - Department of Material Science and Engineering ( email )

Knoxville, TN 37996
United States

Ganesh Balasubramanian

Lehigh University - Department of Mechanical Engineering and Mechanics ( email )

United States

R. Arroyave

Texas A&M University - Department of Materials Science and Engineering ( email )

United States

Duane D. Johnson

Iowa State University - Ames Laboratory, U.S. Department of Energy ( email )

Ames, IA 50011-2063
United States

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