Thermodynamics Modelling of Solid Phases

Descripción

This volume of the set is devoted to modeling of solid phases. Chapter 1 discusses the modeling of pure solids. Oscillator models (Einstein’s and Debye’s) are used to calculate canonical partition functions for four types of solid: atomic, ionic, molecular and metallic. These canonical partition functions can be employed, first to calculate the specific heat capacities at constant volume, and second to determine the expansion coefficients with the Grüneisen parameters. Preface xi Chapter 2 looks at the modeling and characterization of solid solutions. Following a qualitative description of the different types of solid solution of substitution and insertion, the short-distance and long-distance order coefficients are introduced. Simple solution models are briefly described and the thermodynamics of the order/disorder transformations in alloys is presented. The chapter ends with the experimental determination of the activity coefficients of the components of a solid solution. The third chapter deals with non-stoichiometry of solids, and therefore point defects in pure solids. Equilibria between defects are discussed in the context of quasi-chemical phenomena. The fourth and final chapter looks at the question of point defects in solid solutions that are slightly or highly concentrated. The role of doping of insulating and semiconductive ionic materials is discussed, as is the description of models of gas dissolution in solids. The chapter finishes with an examination of the methods used to calculate the equilibrium constants of point-defect creation. Two appendices are given at the end of the book, discussing the Lagrange multiplier method and a method for solving Schrödinger’s equation.

Detalles

Otros Libros de "Ingeniería Quimica"