Datasets of binary and quaternary alloys with Curie temperature and magnetization for the eRSM

メタデータ

公開日
2023-01-16
DOI
  • 10.5281/zenodo.7540827
  • 10.5281/zenodo.7540840
公開者
Zenodo
データ作成者 (e-Rad)
  • Dam Hieu-Chi

説明

binary_alloys: A material dataset containing 100 transition-rare earth metal binary alloys, comprising nickel (Ni), manganese (Mn), cobalt (Co), or iron (Fe), and the corresponding Curie temperatures ($T_{C}$). This dataset was collected from the Atomwork database of the National Institute of Materials Science \cite{paulingfile,atomwork}. Each binary alloy in $\mathcal{D}_{binary}$ is represented using seven descriptors: (1,2) the atomic number of transition metal ($Z_T$) and rare-earth ($Z_R$) constituents; (3) projection of the spin magnetic moment onto the total angular moment of the $4f$ elections ($J_{4f}\left(1-g_{j}\right)$); (4, 5) covalent radius ($r_{covT}$) and first ionization (${IP}_T$) of the transition metal; (6, 7) concentration of the transition metal ($C_T$) and rare-earth metal ($C_R$). 
quaternary_alloys: A material dataset contains 990 equiatomic quaternary high-entropy alloys, which comprise $14$ transition metals {Ag, Cd, Co, Cr, Cu, Fe, Mn, Mo, Ni, Pd, Rh, Ru, Tc, Zn}, and the corresponding calculated magnetizations and Curie temperatures in the BCC phase. The dataset was collected from an original dataset of 147,630 equiatomic quaternary high-entropy alloys calculated using Korringa-Kohn-Rostoker coherent approximation method . Each alloy in the dataset is represented using 135 compositional descriptors, including the means, standard deviations, and covariance of the atomic representations of their constituent elements and four categorical features indicating the elements comprising the quaternary alloy. 

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