Point defects in thorium nitride: A first-principles study

DP Daroca, AM Llois, HO Mosca - Journal of Nuclear Materials, 2016 - Elsevier
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 …

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 …

Electronic structure of hydrothermally synthesized single crystal U0.22Th0.78O2

DB Turner, TD Kelly, GR Peterson… - … status solidi (b), 2016 - Wiley Online Library
Single crystals of ThO2, UO2, and their solid solutions, UxTh1–xO2, have been obtained
through various hydrothermal growth conditions. This technique offers the better of two other …

[HTML][HTML] Computational study of protactinium incorporation effects in Th and Th compounds

DP Daroca, AM Llois, HO Mosca - Nuclear Engineering and Technology, 2020 - Elsevier
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 …

[PDF][PDF] Atomic Scale Simulation of Accident Tolerant Fuel Materials for Future Nuclear Reactors

EE Jossou - 2020 - harvest.usask.ca
The 2011 accident at the Fukushima-Daiichi power station following the earthquake and
tsunami in Japan put renewed emphasis on increasing the accident tolerance of nuclear …

Numerical study of defects in protactinium carbide

DP Daroca, AM Llois, HO Mosca - Computational Condensed Matter, 2022 - Elsevier
Actinide carbides, like ThC and UC, have been widely studied in recent years, on the
contrary, protactinium carbide has merited less attention. One issue of PaC that has not …

Ab initio study of He, Ne, Ar, Kr incorporation in zirconium carbide

D Sun, R Li, J Ding, P Zhang, J Zhao - Journal of Nuclear Materials, 2020 - Elsevier
Due to the potential utilization of ZrC in advanced nuclear reactors, it is important to
understand the behavior of intrinsic defects and fission gas products. In this study, the …

Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

DP Daroca, AM Llois, HO Mosca - Journal of Nuclear Materials, 2017 - Elsevier
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 …