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Atomistic Simulations of Ductile Failure in a b.c.c. High-Entropy Alloy

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Abstract

Ductile failure is studied in a bcc HfNbTaZr High-Entropy Alloy (HEA) with a pre-existing void. Using molecular dynamics simulations of uniaxial tensile tests, we explore the effect of void radius on the elastic modulus and yield stress. The elastic modulus scales with porosity as in closed-cell foams. The critical stress for dislocation nucleation as a function of the void radius is very well described by a model designed after pure bcc metals, taking into account a larger core radius for the HEA. Twinning takes place as a complementary deformation mechanism, and some detwinning occurs at large strain. No solid–solid phase transitions are identified. The concurrent effects of element size mismatch and plasticity lead to significant lattice disorder. By comparing our HEA results to pure tantalum simulations, we show that the critical stress for dislocation nucleation and the resulting dislocation densities are much lower than for pure Ta, as expected from lower energy barriers due to chemical complexity.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

EMB thanks support by PICTO–UUMM-2019-00048 and SIIP-UNCuyo grant 06/M008-T1. CJR thanks support by Agencia I+D+i PICT-2018-00773 and a SiiP-UNCuyo grant. MC and NV thank an EVC-CIN Scholarship for scientific vocations. The simulations were run on the Toko-FCEN-UNCuyo computer cluster, part of SNCAD-MinCyT, Argentina. This work used computational resources from CCAD—Universidad Nacional de Córdoba (https://ccad.unc.edu.ar/), which are part of SNCAD—MinCyT, República Argentina.

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Author notes

  1. F. Aquistapace and N. Vazquez have contributed equally to this work.

Authors and Affiliations

  1. Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo, 5500, Mendoza, Argentina

    F. Aquistapace, N. Vazquez, M. Chiarpotti, C. J. Ruestes & Eduardo M. Bringa

  2. CONICET, 5500, Mendoza, Argentina

    O. Deluigi, C. J. Ruestes & Eduardo M. Bringa

  3. Facultad de Ingeniería, Universidad de Mendoza, 5500, Mendoza, Argentina

    O. Deluigi & Eduardo M. Bringa

  4. Center for Applied Nanotechnology, Universidad Mayor, 8580745, Santiago, Chile

    Eduardo M. Bringa

Authors
  1. F. Aquistapace
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  2. N. Vazquez
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  3. M. Chiarpotti
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  4. O. Deluigi
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  5. C. J. Ruestes
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  6. Eduardo M. Bringa
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Contributions

FA, NV, and MC: Matias: Formal analysis, Investigation, Writing—Original Draft, Visualization, and Data Curation. OD: Formal analysis, Investigation, Writing—Review & Editing, Visualization, and Data Curation. CJR: Methodology, Validation, Formal analysis, Investigation, Writing—Review & Editing, and Supervision, EMB: Conceptualization, Methodology, Validation, Formal analysis, Investigation, Supervision, Writing—Review & Editing, and Project administration.

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Correspondence to Eduardo M. Bringa.

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Aquistapace, F., Vazquez, N., Chiarpotti, M. et al. Atomistic Simulations of Ductile Failure in a b.c.c. High-Entropy Alloy. High Entropy Alloys & Materials 1, 84–95 (2023). https://doi.org/10.1007/s44210-022-00004-6

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