It is shown using classical molecular dynamics simulations that phonon scattering from
disorder in the interatomic forces introduced by charge transfer and not from mass disorder …

The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using
the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure …

In the current work, the aim is to report systematic results from first-principles calculations
with density functional theory (DFT) on three cubic structures, rock salt (NaCl-type), zinc …

The thermal properties of cubic zincblende (B3) thallium-phosphide (TlP) compound under
high pressure up to 12 GPa have been studied using the quasi-harmonic Debye model …

The phase transition of NaH from NaCl-to CsCl-type structure is investigated by an ab initio
plane-wave pseudopotential density functional theory method with the norm-conserving …

First-principles plane-wave pseudopotential density functional theory method with the
ultrasoft pseudopotential scheme in the frame of the GGA correction is performed to …

Molecular dynamics (MD) simulations have been performed to investigate the effects of
pressure and temperature on the isothermal bulk modulus of CaO using pair-wise …

The structural phase transition and thermodynamic properties of CdN under high pressure
and temperature are investigated by first-principles calculations based on the plane-wave …

A detailed theoretical study of the isothermal and adiabatic bulk moduli of MgF2 with a
fluorite structure under high pressure and temperature has been carried out by means of first …

Microstructure, dynamics, and diffusion mechanism in liquid MgO have been studied by
molecular dynamics simulation. Models consisting of 2000 atoms were constructed under a …