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- W4285304475 abstract "The short range order and physical properties of Ni-Al-Cr alloys are studied by using the cluster-plus-glue-atom model. In the formula [Al-Ni<sub>12</sub>]Al<sub><i>x</i></sub>Cr<sub>3–<i>x</i></sub>, <i>x</i> = 0, 0.5, 1.0, 1.5, 2.0, 2.5, Al atom is selected as the center of cluster, then twelve Ni atoms which are arranged at the nearest neighboring sites constructe a cluster, and Al atoms and Cr atoms which are located at second neighboring sites are glue atoms. The results of formation energy show that the configurations of cluster-plus-glue-atoms model are more stable than the other configurations with all compositions. The results of difference charge density show that the charge density transfer of Ni-Al-Cr system is mainly accumulated between Ni and Al atoms or between Ni and Cr atoms. It means that Ni-Al and Ni-Cr are more easily bonded than Ni-Ni and Al-Cr. The electronic band structures indicate that Ni-Al-Cr alloy has conductor properties. The hybrid effects between Ni-3d and Al-3p or Ni-3d and Cr-3d are obvious, which verifies that there are strong interactions between Ni and Al atoms or between Ni and Cr atoms." @default.
- W4285304475 created "2022-07-14" @default.
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- W4285304475 date "2022-01-01" @default.
- W4285304475 modified "2023-10-05" @default.
- W4285304475 title "First-principles calculations of Ni-Al-Cr alloys using cluster-plus-glue-atom model" @default.
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- W4285304475 doi "https://doi.org/10.7498/aps.71.20221036" @default.
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