The short-range order in liquid Al-Co-Sn alloys

Roik, O.S.; Yakovenko, O.M.; Kashirina, Ya.O.; Kazimirov, V. P.; Sokol’skii, V. È.; Rebenko, Maryna; Galushko, S.M.; Golovataya, N.V.

doi:10.1080/00319104.2021.2025372

Cited by 2 publications

(2 citation statements)

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“…The PPDF reflects the probability distribution of an atom interacting with the central atom. Researchers define atom distributions that interact solely with the central atom and are unaffected by the third atom as the first coordination shell, also referred to as the local partial pair distribution function (L-PPDF) [29][30][31][32]. The L-PPDF holds crucial local liquid structure information and can be combined with liquid lattice theory.…”

Section: Obtaining Local Structure Parameters From Partial Pair Distr...mentioning

confidence: 99%

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Estimation of Component Activities and Molar Excess Gibbs Energy of 19 Binary Liquid Alloys from Partial Pair Distribution Functions in Literature

Wang

Chen

Tao

2023

Metals

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This work proposes a new method for estimating the molar excess Gibbs energy and activity of liquid alloy based on recent research. The local composition theory provides a connection between the structures of liquid alloys and the thermodynamic models. The partial pair distribution function (PPDF) was utilized to calculate the parameters of the MIVM, RSM, Wilson, and NRTL. The statistics of the number of molecular pairs of MIVM and RSM were rewritten, which resulted in new forms of the two models. To enhance the NRTL’s estimation performance, the coordination number was incorporated into it (M-NRTL). The aforementioned model and Quasi-chemical model (QCM) were utilized to estimate the excess Gibbs energy and activity of 19 alloys. The alloys contained multiple sets of PPDFs, which enabled the calculation of multiple sets of model parameters. The work examined the impact of expressing the model parameters as first-order linear functions of the components or as constants on the accuracy of the estimation. The parameters were treated as constants. MIVM, RSM, and M-NRTL provided an average relative deviation (ARD) of activity of less than ±20% for 15, 10, and 9 alloys by estimation. When model parameters were expressed as a function of components, QCM showed the best estimation performance, having nine alloys with an ARD of less than ±20%. The number of alloys with an ARD of less than ±20% corresponding to MIVM, RSM, Wilson, NRTL, and M-NRTL was six, five, three, five, and two, respectively. This new method offers simplicity, numerical calculation stability, and excellent reproducibility.

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Section: Obtaining Local Structure Parameters From Partial Pair Distr...mentioning

confidence: 99%

“…By performing Z regression, the values of Z 0 and Z c can be determined. ω can be solved by substituting β and Equation (31) into Equation (29). In the practical application of Dorini's calculation of β with multiple components, Equation (29) should be used to fit a regression in order to calculate ω/kT.…”

Section: Nonrandom Two-liquid (Nrtl) Modelmentioning

confidence: 99%