Thorium dioxide (ThO 2) is proposed to play a vital role in the world's future energy needs
and is considered a better and safer alternative to the currently used nuclear fuel, uranium …

In the present study, the density functional theory and the ab initio method in projector
augmented wave (PAW) pseudopotentials framework have been used to calculate the …

We compared the electronic heat capacity coefficient, thermal conductivity and resistivity of
ThN and ThC. We found that the electronic heat capacity coefficient of both compounds was …

We compared the heat capacity and thermal conductivity of ThN calculated using ab initio
methods versus recently published porosity-free experimental data. The experiments …

Thorium nitride (ThN), a promising metallic nuclear fuel with higher actinide density and
higher thermal conductivity, is investigated as a candidate nuclear fuel for the next …

ThN has the same crystal structure as UN but is considered to be easier to investigate
theoretically since the Th atom is not magnetic. However, researchers recently predicted …

First-principles calculations and particle swarm optimization algorithm are combined to
predict the crystal structures in the pressure range from 0 to 100 GPa. Four phases of ThBC …

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of
great interest owing to their peculiar physical and chemical properties, such as high density …

The resistivity and electronic-thermal conductivity of ThN, ThC and UN were compared. It
was found that the new electron–phonon physics from first principles code Electron-Phonon …

The electronic properties of several prospective nuclear fuels are not yet well known. We
used Quantum Espresso and EPW codes to evaluate the electron density of states, the …