A theoretical study of solid solution strengthening in the refractory medium entropy alloy <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"> <mml:msub> <mml:mtext>Nb</mml:mtext> <mml:mrow> <mml:mn>45</mml:mn> </mml:mrow> </mm

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination. • MD/statics with ACE MLIP probe screw/edge dislocations in bcc Nb 45 Ta 25 Ti 15 Hf 15 . • Yield strengths analyzed using Rao–Suzuki screw and modified Maresca–Curtin edge models. • MLIP-based models match experiments across temperatures, showing screw-controlled yielding via dipole drag. • MD reveals potential softening: slow interstitial jog migration enabling vacancy/interstitial jog annihilation.

Authors

Publication Details

Journal
Materials & Design
Published
2025-12-19
DOI
https://doi.org/10.1016/j.matdes.2025.115368
Citations
1
Primary Topic
High Entropy Alloys Studies
Type
article
Field-Weighted Citation Impact
0.71
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article

A theoretical study of solid solution strengthening in the refractory medium entropy alloy <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"> <mml:msub> <mml:mtext>Nb</mml:mtext> <mml:mrow> <mml:mn>45</mml:mn> </mml:mrow> </mm

Anas Abu-Odeh, David H. Cook, Robert O. Ritchie, Mark Asta et al.
1 citations
Materials & Design
High Entropy Alloys Studies
0.71
article

A theoretical study of solid solution strengthening in the refractory medium entropy alloy <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"> <mml:msub> <mml:mtext>Nb</mml:mtext> <mml:mrow> <mml:mn>45</mml:mn> </mml:mrow> </mm

Anas Abu-Odeh, David H. Cook, Robert O. Ritchie, Mark Asta, Satish Rao, W.L. Wang
article en
1 citations

Abstract

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination. • MD/statics with ACE MLIP probe screw/edge dislocations in bcc Nb 45 Ta 25 Ti 15 Hf 15 . • Yield strengths analyzed using Rao–Suzuki screw and modified Maresca–Curtin edge models. • MLIP-based models match experiments across temperatures, showing screw-controlled yielding via dipole drag. • MD reveals potential softening: slow interstitial jog migration enabling vacancy/interstitial jog annihilation.

Materials & DesignVol. 261
Openalex Percentile: Top 24%
High Entropy Alloys Studies
0.71
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