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Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Author

Listed:
  • Sheng Yin

    (Lawrence Berkeley National Laboratory
    University of California)

  • Yunxing Zuo

    (University of California San Diego)

  • Anas Abu-Odeh

    (University of California)

  • Hui Zheng

    (University of California San Diego)

  • Xiang-Guo Li

    (University of California San Diego)

  • Jun Ding

    (Xi’an Jiaotong University)

  • Shyue Ping Ong

    (University of California San Diego)

  • Mark Asta

    (Lawrence Berkeley National Laboratory
    University of California)

  • Robert O. Ritchie

    (Lawrence Berkeley National Laboratory
    University of California)

Abstract

Refractory high-entropy alloys (RHEAs) are designed for high elevated-temperature strength, with both edge and screw dislocations playing an important role for plastic deformation. However, they can also display a significant energetic driving force for chemical short-range ordering (SRO). Here, we investigate mechanisms underlying the mobilities of screw and edge dislocations in the body-centered cubic MoNbTaW RHEA over a wide temperature range using extensive molecular dynamics simulations based on a highly-accurate machine-learning interatomic potential. Further, we specifically evaluate how these mechanisms are affected by the presence of SRO. The mobility of edge dislocations is found to be enhanced by the presence of SRO, whereas the rate of double-kink nucleation in the motion of screw dislocations is reduced, although this influence of SRO appears to be attenuated at increasing temperature. Independent of the presence of SRO, a cross-slip locking mechanism is observed for the motion of screws, which provides for extra strengthening for refractory high-entropy alloy system.

Suggested Citation

  • Sheng Yin & Yunxing Zuo & Anas Abu-Odeh & Hui Zheng & Xiang-Guo Li & Jun Ding & Shyue Ping Ong & Mark Asta & Robert O. Ritchie, 2021. "Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order," Nature Communications, Nature, vol. 12(1), pages 1-14, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-25134-0
    DOI: 10.1038/s41467-021-25134-0
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    Cited by:

    1. Bin Xing & Timothy J. Rupert & Xiaoqing Pan & Penghui Cao, 2024. "Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    2. Tom Lee & Ji Qi & Chaitanya A. Gadre & Huaixun Huyan & Shu-Ting Ko & Yunxing Zuo & Chaojie Du & Jie Li & Toshihiro Aoki & Ruqian Wu & Jian Luo & Shyue Ping Ong & Xiaoqing Pan, 2023. "Atomic-scale origin of the low grain-boundary resistance in perovskite solid electrolyte Li0.375Sr0.4375Ta0.75Zr0.25O3," Nature Communications, Nature, vol. 14(1), pages 1-14, December.
    3. Yue Li & Ye Wei & Zhangwei Wang & Xiaochun Liu & Timoteo Colnaghi & Liuliu Han & Ziyuan Rao & Xuyang Zhou & Liam Huber & Raynol Dsouza & Yilun Gong & Jörg Neugebauer & Andreas Marek & Markus Rampp & S, 2023. "Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography," Nature Communications, Nature, vol. 14(1), pages 1-11, December.

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