Modeling the equilibrium vacancy concentration in multi-principal element alloys from first-principles
收藏DataCite Commons2026-03-12 更新2026-05-04 收录
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https://archive.materialscloud.org/doi/10.24435/materialscloud:ef-hy
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资源简介：
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.
提供机构：
Materials Cloud
创建时间：
2025-12-10
