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Atomic cluster expansion potentials for screw dislocations in BCC refractory metals

Lei Zhang1,2,* and Francesco Maresca2,†

  • 1Department of Mechanical Engineering, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands
  • 2Mechanics of Materials, Engineering and Technology Institute Groningen, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands

  • *Contact author: l.zhang9@tue.nl
  • †Contact author: f.maresca@rug.nl
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Phys. Rev. Materials 10, 103805 – Published 19 October, 2026

DOI: https://doi.org/10.1103/ppqn-x4c8

Abstract

Accurate atomistic modeling of screw dislocations in body-centered cubic (BCC) metals remains challenging because their plasticity is governed by complex dislocation glide behavior due to their compact threefold symmetric core structure and a strongly temperature-dependent flow stress induced by the large Peierls barrier. In the context of group 5 (V, Nb, and Ta) and group 6 (Mo and W) refractory metals (RMs), both classical interatomic potentials and some machine-learning potentials consistently fail to reproduce density functional theory (DFT) Peierls barriers and the glide plane. Here, we developed an array of atomic cluster expansion (ACE) potentials for these RMs by extending an existing DFT database. The developed ACE potentials significantly improve the description of screw dislocation properties, showing good agreement with the DFT references for Mo and W and substantial improvement for V, Nb, and Ta. The results show that transferability to screw dislocation behavior depends sensitively on both database composition and element-specific energetics and that achieving a single-humped Peierls barrier alone is not a sufficient validation metric for accurate prediction of dislocation glide. For Nb, Mo, and W, the developed ACE models also enable reliable calculation of kink-pair activation enthalpies, which are well described by both Kocks' law and a line-tension model.

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Phys. Rev. Materials 10, 103805– Published 19 October, 2026
  • Received 20 June 2026
  • Revised 12 August 2026
  • Accepted 22 September 2026
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