Bulk properties of the Zr-H system were studied in the framework of the density functional
theory. The local density approximation (LDA) is found to be insufficient for a proper …

The structural and electronic properties of four different polytypes of zirconia (ZrO 2) are
studied using ab initio total-energy calculations. The calculations are performed in the …

We give an introduction to the so—called atomic sphere approximation (ASA) for describing
and computing band structures and ground-state properties of closely packed crystals. The …

Hydrogen embrittlement of zirconium alloys is one of the main causes of the mechanical
degradation of the fuel cladding in light water reactors, and has therefore been extensively …

The structural stability and electronic structure of face-centered-cubic Ti, Zr, and Hf were
studied by means of first-principles full-potential calculations. The total-energy calculations …

Structural, thermodynamic and elastic properties of the hydrogen–zirconium system
including all major hydrides are studied from first principles. Interstitial hydrogen atoms …

Polycrystalline Ti thin films are shown to gradually transform from face-centered cubic (fcc) to
hexagonal close-packed structure (hcp) with increasing film thickness. Diffraction stress …

The experimental solubility limit of Zr in Al is well known. Al 3 Zr has a stable structure DO 23
and a metastable one L 1 2. Consequently there is a metastable solubility limit for which only …

Equilibrium free energies for the α and ω phases of Ti are constructed. The result is a
consistent picture of the ambient pressure, static high pressure, and shock data, as well as …

We present a study of the stability of n-vacancies (V n) and hydrogens in the hexagonal
close-packed titanium system computed by means of first-principles calculations. In this …