TOWARDS A 1ST-PRINCIPLES THERMODYNAMICS OF SOLIDS - PLENARY LECTURE

Total energy density-functional methods have made it possible to calculate, from first principles, such important properties as cohesive energies, lattice constants and elastic moduli for elemental crystals and perfectly ordered compounds. Real solids are imperfect, however, so that lattice vibrations and compositional disorder lead to entropy contributions, vibrational and configurational. When these effects are included in an appropriate manner, properties of real crystals can be computed ab initio as a function of temperature and concentration. Consequently, it is possible to obtain, virtually from the knowledge of atomic numbers alone, such basic thermodynamic properties as free energies, entropies, heats of formation, and lattice parameters for stable and metastable phases, leading, for example, to the successful computation of certain classes of phase diagrams. Recent progress in field will be reviewed.