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Estimation of Two-Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function
Hang, J.; Tao, D. Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function. Metals2023, 13, 1773.
Hang, J.; Tao, D. Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function. Metals 2023, 13, 1773.
Hang, J.; Tao, D. Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function. Metals2023, 13, 1773.
Hang, J.; Tao, D. Estimation of Two Component Activities of Binary Liquid Alloys by the Pair Potential Energy Containing a Polynomial of the Partial Radial Distribution Function. Metals 2023, 13, 1773.
Abstract
An investigation of pair partial radial distribution functions and molecular pair potentials within a system has established that the existing potential functions are rooted in the assumption of a static arrangement of atoms, overlooking their distribution and vibration. In this study, Hill’s proposed radial distribution function polynomials are applied for the pure gaseous state to a binary liquid alloy system to derive the pair potential energy. The partial radial distribution functions of 36 binary liquid alloy systems reported in literature were examined and then validated using four thermodynamic models. Results show that the molecular interaction volume model (MIVM) and regular solution model (RSM) outperform other models when an asymmetric method is used to calculate the partial radial distribution function. The MIVM exhibits a mean standard deviation (SD) of 0.095 and a mean absolute relative difference (ARD) of 32.2%. Similarly, the RSM demonstrates a mean SD of 0.078 and an ARD of 32.2%. The Wilson model yields a mean SD of 0.124 and a mean ARD of 226%. The nonrandom two-liquid (NRTL) model exhibits a mean SD of 0.225 and a mean ARD of 911%. On applying the partial radial distribution function symmetry method, the MIVM and RSM outperform the other approaches, with a mean SD of 0.143 and a mean ARD of 165.9% for the MIVM. The RSM yields a mean SD of 0.117 and an ARD of 208.3%. The Wilson model exhibits the mean values of 0.133 and 305.6% for SD and ARD, respectively. The NRTL model shows an average SD of 0.200 and an average ARD of 771.8%. Based on this result, the influence of the symmetry degree on the thermodynamic model is explored by examining the symmetry degree as defined by the experimental activity curves of the two components.
Keywords
pair potential; partial radial distribution function; binary liquid alloy
Subject
Chemistry and Materials Science, Metals, Alloys and Metallurgy
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
