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- W2998889676 endingPage "100905" @default.
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- W2998889676 abstract "Enthalpies and elastic properties of the full composition range of Ni-Co binary system with FCC structure were investigated applying Density Functional Theory (DFT). The DFT results on enthalpy were compared with the enthalpies calculated applying the CALPHAD approach. Moreover, the effect of relaxation method, i.e. volume relaxation vs. energy-volume (E–V) curves, in DFT approach on the accuracy of the results of thermodynamic and mechanical properties were studied. It was shown that the results are very close together for the regions in which FCC is stable, but different in FCC-metastable regions. The results indicate the DFT method along with SQS approach can provide relatively reliable predictions for both energy and mechanical properties in Ni-Co system." @default.
- W2998889676 created "2020-01-23" @default.
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- W2998889676 date "2020-06-01" @default.
- W2998889676 modified "2023-09-28" @default.
- W2998889676 title "Enthalpies and elastic properties of Ni-Co binary system by ab initio calculations and an energy comparison with the CALPHAD approach" @default.
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- W2998889676 doi "https://doi.org/10.1016/j.mtcomm.2020.100905" @default.
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