TABLE OF CONTENTS It is useful to obtain some physical insight into the materials aspect of the thermodynamic potentials. Since the Gibbs free energy of a phase is given by
then a study of the material origins of the energy and the entropy will be helpful in solving problems involving the equilibrium between phases at constant temperature and pressure.
A review of some of the methods of calculating the free energy of materials is given in Reference 1. An example of a first-principle-based calculation of energies is provided in Reference 2. From a reading of this reference it becomes apparent that first-principle evaluation of the terms yielding the temperature dependence of the free energy involves a significant computer burden, and skills that are not normally practised by scientists involved in the synthesis of materials a group likely to be interested in the subject matter of this book. There are simpler methods for estimating the temperature dependence of the free energy of a material. Appendix 1 provides brief descriptions of these methods and references to instructions for their use.
A key goal of chemistry, and now materials science, is the ability to predict the energy of materials. In 6 years prior to this writing (2000 2006) enormous progress has been made in the ability to calculate these values at absolute zero temperature knowing only the atomic numbers of the elements involved and the likely low-energy configurations of the atoms. The accuracy of the absolute energy values so...
