Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory

TL;DR

This study uses an improved quasi-lattice theory to analyze the thermodynamic and surface properties of liquid Bi-Sn alloys at high temperatures, revealing atomic ordering, surface enrichment, and temperature-dependent coordination effects.

Contribution

The paper introduces a temperature and composition-dependent coordination number approach within quasi-lattice theory to better model Bi-Sn alloy properties.

Findings

Bi-Sn alloys exhibit positive enthalpy of mixing and negative excess entropy.

Bi shows surface enrichment due to lower surface tension.

Atomic order and coordination vary with temperature and composition.

Abstract

The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a quasi-lattice theory. After successful fitting of Gibbs free energies of mixing and thermodynamic activities, the fitting parameters were used to investigate the enthalpy of mixing, the entropy of mixing, concentration fluctuations, Warren-Cowley short range order parameter, surface concentrations and surface tensions of the binary systems. Positive and symmetrically shaped enthalpies of mixing were observed in all composition range, while negative excess entropies of mixing were observed. Bi-Sn showed a slight preference for like-atoms as nearest neighbours in all composition range. The nature of atomic order in Bi-Sn at 600 and 900K appeared similar. The highest tendency for homocoordination exists at composition where mole fraction of Bi is about 40%. It was also observed that Bi (whose surface tension is lower than that of Sn) has the highest surface enrichment in the Bi-Sn systems. Unlike many previous applications of the quasi-lattice theory where constant values were used to approximate coordination numbers, temperature and composition-dependent coordination numbers were applied in this work.