• Corpus ID: 4693808

Prediction of Stable Ground-State Uranium Nitrides at Ambient and High Pressures

@article{Zhou2018PredictionOS,
  title={Prediction of Stable Ground-State Uranium Nitrides at Ambient and High Pressures},
  author={Dawei Zhou and Jiahui Yu and Chunying Pu and Yuling Song},
  journal={arXiv: Computational Physics},
  year={2018}
}
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this paper, we explore extensively the phase diagram of the U-N system up to 150 GPa based on first-principles swarm structure searches. The phase diagrams of the experimentally known stoichiometries like U2N3 and UN2 are refined. At zero temperature and pressure… 
1 Citations

Ground-State and Thermodynamical Properties of Uranium Mononitride from Anharmonic First-Principles Theory

We report on an advanced density-functional theory (DFT) approach for investigating the ground-state and thermodynamical properties of uranium mononitride (UN). The electronic structure for UN at

References

SHOWING 1-10 OF 46 REFERENCES

The atomistic simulation of pressure-induced phase transition in uranium mononitride

Phase transition in uranium mononitride (UN) at high pressure has been studied using molecular dynamics. At low pressure, UN has the cubic structure like NaCl (with the space group Fm3̅m). The

Reaction sequence and kinetics of uranium nitride decomposition.

The reaction mechanism and kinetics of the thermal decomposition of uranium dinitride/uranium sesquinitride to uranium mononitride under inert atmosphere at elevated temperature were studied. An

A new high-pressure phase of uranium nitride studied by X-ray diffraction and synchrotron radiation

High-pressure X-ray diffraction studies have been performed on UN powder for pressures up to 34 GPa using synchrotron radiation and a diamond anvil cell. For the cubic low-pressure phase the bulk

Systematic study of the lattice dynamics of the uranium rocksalt-structure compounds.

The phonon-dispersion relations of USe and UTe has been determined by the inelastic scattering of thermal neutrons and Elastic constants, derived from the slopes of the dispersion relations and from ultrasound velocity measurements, have been determined.

Magnetism and structural distortions in uranium sulfide under pressure

Uranium sulfide belongs to a class of uranium monochalcogenides that crystallize in the rocksalt structure and exhibit ferromagnetism at low temperature. The magnetism is believed to play a role in

The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels.

The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel-uranium mononitride (UN) and the difference in the magnetic and structural properties obtained for the meta-stable and ground states is discussed.

Physical Properties of Uranium Dinitride UN2 by Using Density Functional Theory (DFT and DFT+U)

Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to

First-principles DFT+U modeling of defect behaviors in anti-ferromagnetic uranium mononitride

A series of point defects in uranium mononitride (UN) have been studied by first-principles DFT+U calculations. The influence of intrinsic defects on the properties of UN was explored by considering