Cluster Approach to First-Principles Thermodynamics of Crystals
スポンサーリンク
概要
- 論文の詳細を見る
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 the field will be reviewed.
- 理論物理学刊行会の論文
- 1994-05-31
著者
-
Fontaine D.
Department Of Materials Science And Mineral Engineering University Of California : Materials Science
-
Wolverton C.
Department Of Physics University Of California : Materials Sciences Division Lawrence Berkeley Labor