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- W1976573645 abstract "Activities of dilute Al solid solutions in Ni are determined from a first-principles approach. Both thermal lattice vibration and electronic contributions to free energies are considered and compared. Vibrational contributions tend to dominate the temperature dependencies of the free energies, though electron thermal effects are significant. Calculations show opposing temperature trends for the formation enthalpies and entropies, leading to a partial cancellation of their role in the overall energetics. Nevertheless, their remaining temperature effects are strong. Over the temperature range, $400phantom{rule{0.3em}{0ex}}mathrm{K}<T<1700phantom{rule{0.3em}{0ex}}mathrm{K}$, the Al activity coefficient varies by 15 orders of magnitude, due to the relative strength of $mathrm{Al}text{ensuremath{-}}mathrm{Ni}$ and $mathrm{Al}text{ensuremath{-}}mathrm{Al}$ bonds. The Ni activity coefficient only varies less than 4% over the same range. Calculational results compare well with available experimental data. The thermodynamic principles elucidated from the calculations are used to provide a fundamental interpretation." @default.
- W1976573645 created "2016-06-24" @default.
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- W1976573645 date "2006-12-27" @default.
- W1976573645 modified "2023-10-02" @default.
- W1976573645 title "Temperature dependence of the activity of Al in dilute<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>Ni</mml:mi><mml:mo>(</mml:mo><mml:mi>Al</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math>solid solutions" @default.
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- W1976573645 doi "https://doi.org/10.1103/physrevb.74.224110" @default.
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