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- W4220803670 abstract "The thermal expansion coefficients (α) of Fe1-xNix alloys are calculated by means of the Debye-Grüneisen model, which uses the input parameters calculated from density functional theory (DFT) with collinear spin alignments. The various atomic configurations of fcc and bcc supercells with x being 0–0.5 are calculated to conduct the composition-specific analysis. Thermodynamic analysis is employed to facilitate the evaluation of α in bulk alloys, where the calculated supercells are used as the canonical ensemble. Such calculated α exhibits very similar composition-dependency in comparison with the experimental data from literature, particularly providing the well-known Invar effect at 65 wt% of Fe. The calculations also demonstrated that the pressure-derived magnetic frustration, i.e. the magneto-volume effect, is strongly correlated with the Invar effect. The present approach combining the Debye-Grüneisen formalism and the collinear DFT calculation is shown to be a comprehensive theoretical framework for analysis on the thermal expansion properties in metal alloys." @default.
- W4220803670 created "2022-04-03" @default.
- W4220803670 creator A5052147219 @default.
- W4220803670 date "2022-03-01" @default.
- W4220803670 modified "2023-09-23" @default.
- W4220803670 title "Quantitative calculations of thermal-expansion coefficient in Fe–Ni alloys: First-principles approach" @default.
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- W4220803670 doi "https://doi.org/10.1016/j.cap.2022.03.011" @default.
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