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

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 connection between structures alloys thermodynamic models. partial pair distribution function (PPDF) was utilized to calculate parameters MIVM, RSM, Wilson, NRTL. statistics number molecular pairs MIVM RSM were rewritten, which resulted in forms two To enhance NRTL’s estimation performance, coordination incorporated into it (M-NRTL). aforementioned model Quasi-chemical (QCM) estimate 19 alloys. contained multiple sets PPDFs, enabled calculation parameters. examined impact expressing as first-order linear functions components or constants accuracy estimation. treated constants. M-NRTL provided an average relative deviation (ARD) less than ±20% 15, 10, 9 by When expressed components, QCM showed best having nine with ARD ±20%. corresponding NRTL, six, five, three, two, respectively. offers simplicity, numerical stability, excellent reproducibility.