Hydrogen has been long known to provide a solution toward clean energy systems. With this
notion, many efforts have been made to find new ways of storing hydrogen. As a result …

Titanium (Ti) and its alloys are attractive for a wide variety of structural and functional
applications owing to excellent specific strength, toughness and stiffness, and corrosion …

We introduce a methodology for constructing anharmonic vibrational Hamiltonians that are
parametrized from first-principles electronic-structure calculations and can be used to study …

We report the results of a systematic ab initio study of the elastic and thermodynamic
properties of γ-ZrH, δ-ZrH 1.5, γ-ZrD, and δ-ZrD 1.5. In addition, pure α-Zr as well as the ε …

Compressing hydrogen-rich hydrides is an effective method to search for exotic properties
such as high-T c superconductivity. Here we show that high pressure and high temperature …

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal
phases of ZrH2 are systematically studied by employing the density functional theory within …

High pressure is an effective method to induce structural and electronic changes, creating
novel high-pressure structures with excellent physical and chemical properties. Herein, we …

The phase diagram of numerous materials of technological importance features high-
symmetry high-temperature phases that exhibit phonon instabilities. Leading examples …

We report on a comprehensive first-principles study of phase stability in the Ni-Al binary,
both at zero Kelvin and at finite temperature. First-principles density functional theory …

A comparative study on hydrogen diffusion in amorphous and simple crystalline structures
has been carried out using molecular dynamics simulations. The Cu-Zr bulk metallic glass …