8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory
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Olugbenga Morayo Oshakuade
Abstract
The thermodynamic properties of Bi-Sn were studied at 600 and 900 K 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 shortrange- 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 900 K 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.
Abstract
The thermodynamic properties of Bi-Sn were studied at 600 and 900 K 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 shortrange- 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 900 K 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.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) V
- Contents VII
- List of contributing authors XI
- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study 1
- 2 Effect of delocalization of nonbonding electron density on the stability of the M–Ccarbene bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study 21
- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections 35
- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications 61
- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane 79
- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids 103
- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery 119
- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory 149
- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction 165
- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study 181
- Index 195
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) V
- Contents VII
- List of contributing authors XI
- 1 Role of heteroatoms and substituents on the structure, reactivity, aromaticity, and absorption spectra of pyrene: a density functional theory study 1
- 2 Effect of delocalization of nonbonding electron density on the stability of the M–Ccarbene bond in main group metalimidazol- 2-ylidene complexes: a computational and structural database study 21
- 3 Educational components in the supervision of chemistry postgraduate students: experiences and reflections 35
- 4 Chemometric exploratory data analysis for patients with diabetes type 2 and diabetic complications 61
- 5 Electronic structure theory study of the reactivity and structural molecular properties of halo-substituted (F, Cl, Br) and heteroatom (N, O, S) doped cyclobutane 79
- 6 Theoretical investigation of the stability, reactivity, and the interaction of methylsubstituted peridinium-based ionic liquids 103
- 7 Chemical computational approaches for optimization of effective surfactants in enhanced oil recovery 119
- 8 Determination of bulk and surface properties of liquid Bi-Sn alloys using an improved quasi-lattice theory 149
- 9 Identification of potential histone deacetylase inhibitory biflavonoids from Garcinia kola (Guttiferae) using in silico protein-ligand interaction 165
- 10 Thermodynamics of the micellization of quaternary based cationic surfactants in triethanolamine-water media: a conductometry study 181
- Index 195
