materialscloud:2025.195
Published December 10, 2025 | Version v1
Dataset Open

Modeling the equilibrium vacancy concentration in multi-principal element alloys from first-principles

Creators

  • 1. ROR icon École Polytechnique Fédérale de Lausanne

* Contact person

Description

This dataset contains a list of ComputedStructureEntry objects used to parameterize an embedded cluster expansion in the paper https://doi.org/10.1016/j.actamat.2025.121752. We used this model to predict finite-temperature vacancy concentrations in 9-component refractory alloys (Ti-Zr-Hf-V-Nb-Ta-Cr-Mo-W). The symmetrically distinct orderings of group 5 and 6 elements in small cells correspond to calculations reported in https://doi.org/10.1038/s41524-025-01543-3. 

Files

File preview

All files

Files (31.5 MiB)

Name Size
md5:490dd815e2bdfca5d87599ec70fa3403
323 Bytes Preview Download
md5:518302ac1509a66a813d3653ae2f86bc
31.5 MiB Preview Download

References

Journal reference
D. K. J. Lee, Y. L. Müller, A. R. Natarajan, Acta Materialia 121752 (2025), doi: https://doi.org/10.1016/j.actamat.2025.121752