Point defects in thorium nitride: A first-principles study
Thorium and its compounds (carbides and nitrides) are being investigated as possible
materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the …
materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the …
First-principles study of defects and fission product behavior in uranium diboride
E Jossou, D Oladimeji, L Malakkal… - Journal of Nuclear …, 2017 - Elsevier
A Systematic study of defects and incorporation of xenon (Xe) and zirconium (Zr) fission
products in uranium diboride (UB 2) has been investigated using density functional theory …
products in uranium diboride (UB 2) has been investigated using density functional theory …
First-principles study of pressure-induced phase transitions, mechanical and thermodynamic properties of ThBC
J Sun, Z Liao, Y Zhang, Y Guo… - Journal of Physics …, 2021 - iopscience.iop.org
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 …
predict the crystal structures in the pressure range from 0 to 100 GPa. Four phases of ThBC …
Mechanical anisotropy and ideal strength of ThBC
The mechanical and thermodynamic properties of ThBC were examined by first-principles
calculations based on density functional theory. The equilibrium geometry, elastic stiffness …
calculations based on density functional theory. The equilibrium geometry, elastic stiffness …
[HTML][HTML] Computational study of protactinium incorporation effects in Th and Th compounds
Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this
work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC …
work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC …
Mechanical and thermodynamic properties of layered ThB2C
H Tang, HY Wu, GY Shi, K Cao, J Hua… - … Journal of Modern …, 2023 - World Scientific
The electronic, mechanical and thermodynamic properties of layered ThB2C are
investigated using the first-principles calculations with generalized gradient and local …
investigated using the first-principles calculations with generalized gradient and local …
Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation
due to its influence on thermophysical and structural properties. Even if there has been a …
due to its influence on thermophysical and structural properties. Even if there has been a …