Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

The elasticity of materials is important for our understanding of processes ranging from brittle
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …

The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe)
are computed as functions of pressure using the linearized augmented plane wave method …

The diffusion properties of a wide range of impurities (transition metals and Al, Si, and P) in
ferritic alloys are here investigated by means of a combined ab initio–atomic diffusion theory …

This paper introduces the KineCluE code that implements the self-consistent mean-field
theory for clusters of finite size. Transport coefficients are obtained as a sum over cluster …

We present a tight-binding potential for transition metals, carbon, and transition-metal
carbides, which has been optimized through a systematic fitting procedure. A minimal basis …

A tight-binding total-energy model parametrized to first-principles linearized augmented
plane-wave computations is applied to study elasticity and elastic anisotropy in Fe, Xe, and …

We investigate the equation of state and elastic properties of hcp iron at high pressures and
high temperatures using the first-principles linear-response linear-muffin-tin-orbital method …

The formation energies of self-interstitials in hcp-zirconium have been obtained from first
principles electronic structure calculations in the framework of the density functional theory …

A semiempirical model potential to simulate properties of fcc transition metals is proposed.
The attractive part of the potential has been obtained from a tight-binding Hamiltonian that …