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Published February 15, 2025 | Version Supplemental Material
Journal Article Open

Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys

Creators

  • 1. ROR icon Shanghai University
  • 2. ROR icon Shanghai Dianji University
  • 3. ROR icon California Institute of Technology

Abstract

A reactive metallic force field, ReaxFFNiAlRe-S23, has been developed to simulate the mechanical behavior of Ni-Al-Re systems. This force field accurately reproduces density functional theory (DFT) results, including various energies, geometries, and charge distributions, providing a robust platform for computational exploration of alloying effects. Utilizing ReaxFFNiAlRe-S23, we conducted tensile molecular dynamics simulations and found that rhenium (Re) significantly enhances mechanical properties, especially when strategically positioned around dislocation cores within the Ni matrix. This improvement is attributed to Re's ability to induce localized atomic disorder, effectively resisting dislocation propagation under external deformation. These findings underscore the critical importance of Re addition and its spatial distribution in the Ni matrix for optimizing the mechanical performance of Ni-based superalloys. Additionally, our study examines the evolution of atomic charges during tensile loading, providing insights into the electronic factors contributing to mechanical strengthening mechanisms. ReaxFFNiAlRe-S23 emerges as a powerful computational tool for advancing our understanding of alloying effects in superalloys, facilitating the design of materials with mechanical properties tailored for high-temperature applications.

Copyright and License

© 2025 Acta Materialia Inc. Published by Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

Acknowledgement

We thank the National Natural Science Foundation of China (Nos. 52373227, 52201016, and 91641128) and the National Key R&D Program of China (Nos. 2017YFB0701502 and 2017YFB0702901) for financial supports. WAG acknowledges support from the US National Science Foundation (CBET 2311117). This work was also supported by the Shanghai Technical Service Center for Advanced Ceramics Structure Design and Precision Manufacturing (No. 20DZ2294000), and the Shanghai Technical Service Center of Science and Engineering Computing, Shanghai University. The authors acknowledge the Beijing Super Cloud Computing Center, Hefei Advanced Computing Center, and Shanghai University for providing HPC resources.

Contributions

Wan Du: Formal analysis, Investigation, Software, Visualization, Writing – original draft. Xue Fan: Writing – original draft, Investigation, Formal analysis, Data curation. Bin Xiao: Software. Junxi Sun: Formal analysis, Data curation. Qingqing Wang: Software, Formal analysis. Yuchao Tang: Software, Formal analysis. Limin Zhang: Methodology, Software. William A. Goddard: Formal analysis. Yi Liu: Writing – review & editing, Supervision, Resources, Project administration, Methodology, Funding acquisition, Formal analysis, Conceptualization.

Additional Information

During the preparation of this work the author(s) used GPT-4o in order to polish English while maintaining its academic integrity. After using this tool/service, the author(s) reviewed and edited the content as needed and take(s) full responsibility for the content of the publication.

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Additional details

Funding

National Science Foundation
CBET 2311117
National Natural Science Foundation of China
52373227
National Natural Science Foundation of China
52201016
National Natural Science Foundation of China
91641128

Dates

Accepted
2025-01-03
Accepted
Available
2025-01-04
Published online
Available
2025-01-06
Version of record

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Caltech groups
Division of Chemistry and Chemical Engineering (CCE)
Publication Status
Published