We have performed density functional theory (DFT) based calculations for aluminum in
extreme conditions of both pressure and temperature, up to five times compressed ambient …

Applying thermodynamic integration within an ab initio-based free-energy approach is a
state-of-the-art method to calculate melting points of materials. However, the high …

We present melting curves of aluminum, copper, and nickel calculated on the basis of a
quasiharmonic approximation. The dependence of a phonon density of states on electron …

Atomic diffusion is a spontaneous process and significantly influences properties of
materials, such as fracture toughness, creep-fatigue properties, thermal conductivity …

We construct thermodynamic potentials for two superionic phases of water [with body-
centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of …

The melting curve of MgO is extended up to 4 TPa, corresponding to the Jovian core
pressure, based on the one-step thermodynamic integration method implemented on ab …

In this work we present the melting curves of hafnium and zirconium obtained using
quantum molecular dynamics calculations. The mean-square displacements computed …

The melting properties of W at high pressure regime are investigated theoretically by the
statistical moment method. The two basic single-phase approaches we use are the …

Melting behaviors of defective crystals under extreme conditions are theoretically
investigated using the statistical moment method. In our theoretical model, heating …

Shock melting in single crystal Al and Cu along the principle Hugoniot was investigated
through molecular dynamics simulations. First, the GRAY equation of state (EOS) was …