From Hamiltonians to Phase Diagrams

This book presents a survey of all the theoretical techniques needed to calculate a pressure-temperature phase diagram of a pure metal, or a composition-temperature phase diagram of a binary alloy, from first principles, that is, starting with the Hamiltonian of the system and with no other input except the atomic mass and the atomic number. The text begins with the elementary approach to the effective ionic forces in metals and alloys based on the pseudopotential and linear-response theories. The greater part of the book is concerned with the s, p-bonded or simple metals to which these theories apply. Transition and rare-earth metals and the tight-binding or band-theory methods required to describe them are treated only briefly. The statistical-mechanical and lattice-dynamical methods used to describe the liquid state and a vibrating crystal at finite temperatures are developed in detail. All scientists concerned with the structural and thermal properties of metals and alloys should find this book of interest.