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arXiv · 2610.39495

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 ($μb_{\mathrm{p}}$) 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, $μb_{\mathrm{p}}$ of multicomponent alloys linearly correlates with the composition-weighted elemental $μb_{\mathrm{p}}$ ($R^2=0.95$), despite a systematic negative deviation. This provides a simple, computationally inexpensive route for estimating $μb_{\mathrm{p}}$ and screening UPFEs directly from pure elemental constituents.

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C Tang, J Liu, J Yi, M R Barnett. 2026-10-29. Predicting unstable planar fault energies in multicomponent alloys from pure elemental components. https://arxiv.org/abs/2610.39495

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