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PreprintCC BY 4.0arXiv

Predicting unstable planar fault energies in multicomponent alloys from pure elemental components

  • C Tang
  • J Liu
  • J Yi
  • M R Barnett
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Abstract

The unstable planar fault energies (UPFEs) govern slip and twinning but are not experimentally measurable. Using EAM potentials complemented by DFT, we investigate their temperature and compositional dependence and their relationship with the shear modulus. For pure \textit{fcc} elements with low stacking fault energies (SFEs), UPFEs are substantially less temperature-sensitive than SFEs. The reported linear relationship between UPFEs and the product of shear modulus and Burgers vector (μbp) holds for close-packed elements and solid solutions, but deviates for intermetallics and non-close-packed elements. In the Co-Cr-Fe-Mn-Ni system, binary alloys show composition-dependent deviations, while the correlation strengthens with increasing chemical complexity. Furthermore, μbp of multicomponent alloys linearly correlates with the composition-weighted elemental μbp (R2=0.95), despite a systematic negative deviation. This provides a simple, computationally inexpensive route for estimating μbp and screening UPFEs directly from pure elemental constituents.

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Cite

BibTeXRIS
BibTeX
@misc{tang2026predicting,
  title = {{Predicting unstable planar fault energies in multicomponent alloys from pure elemental components}},
  author = {C Tang and J Liu and J Yi and M R Barnett},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.39495},
  eprint = {2610.39495},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.39495},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Predicting unstable planar fault energies in multicomponent alloys from pure elemental components
AU  - C Tang
AU  - J Liu
AU  - J Yi
AU  - M R Barnett
PY  - 2026
DA  - 2026/10/29
PB  - arXiv
DO  - 10.48550/arxiv.2610.39495
UR  - https://arxiv.org/abs/2610.39495
AB  - The unstable planar fault energies (UPFEs) govern slip and twinning but are not experimentally measurable. Using EAM potentials complemented by DFT, we investigate their temperature and compositional dependence and their relationship with the shear modulus. For pure \textit{fcc} elements with low stacking fault energies (SFEs), UPFEs are substantially less temperature-sensitive than SFEs. The reported linear relationship between UPFEs and the product of shear modulus and Burgers vector (μb_p) holds for close-packed elements and solid solutions, but deviates for intermetallics and non-close-packed elements. In the Co-Cr-Fe-Mn-Ni system, binary alloys show composition-dependent deviations, while the correlation strengthens with increasing chemical complexity. Furthermore, μb_p of multicomponent alloys linearly correlates with the composition-weighted elemental μb_p (R^2=0.95), despite a systematic negative deviation. This provides a simple, computationally inexpensive route for estimating μb_p and screening UPFEs directly from pure elemental constituents.
ER  -