Temperature-induced phase transitions in the rock-salt type SiC: a first-principles study.

The phase transitions in the rock-salt type SiC (1-SiC) under decompression are studied in the framework of first-principles molecular dynamics simulations up to room temperature. The transformation pathways were determined based on an analysis of the symmetry and phonon spectra of high-symmetry transient structures identified in the simulations. The plausible pathways of the transformation of1-SiC into the 3-, 2-, 4-, 12-SiC polytypes were suggested.

Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging.

First-principles study of elastic and stability properties of ZrC-ZrN and ZrC-TiC alloys.

Ab initio calculations of the elastic constants for several cubic ordered structures of zirconium carbonitride (ZrC(x)N(1-x)) and zirconium-titanium carbide (Zr(x)Ti(1-x)C) alloys were carried out. The calculations of total and formation energies, bulk modulus and elastic constants as functions of composition were performed with an ab initio pseudo-potential method. The predicted equilibrium lattice parameters are slightly higher than those found experimentally (on average by 0.