Structural, electronic, mechanical and thermodynamic properties of U–Si intermetallic compounds: A comprehensive first principles calculations

X Yang, PA Korzhavyi, Y Liu, Q Wei… - Progress in Nuclear …, 2022 - Elsevier
Uranium silicides are proposed as the prominent accident tolerant fuels for the light water
reactors (LWR) due to their high metal density and high thermal conductivity. Among the U …

Density functional theory calculations of self-and Xe diffusion in U3Si2

DA Andersson, XY Liu, B Beeler… - Journal of Nuclear …, 2019 - Elsevier
Abstract Uranium silicide, U 3 Si 2, has been proposed as an advanced nuclear fuel to be
used in light water reactors (LWRs). Development of this alternative to the predominant …

First-principles study of point defects in U 3 Si 2: effects on the mechanical and electronic properties

M Li, J Hu, H Gong, Q Ren, Y Liao, H Xiao… - Physical Chemistry …, 2022 - pubs.rsc.org
In recent years, U3Si2 has been proposed as an alternative nuclear fuel material to uranium
dioxide (UO2) because of its intrinsically high uranium density and thermal conductivity …

Thermal and mechanical properties of U3Si2: A combined ab-initio and molecular dynamics study

TP Kaloni, E Torres - Journal of Nuclear Materials, 2020 - Elsevier
Abstract Triuranium disilicide (U 3 Si 2) has been identified as an accident resistant
alternative to uranium dioxide (UO 2) based fuels. While experimental studies of U 3 Si 2 are …

The effect of fission products Xe and Cs on the thermal conductivity of the U3Si2 lattice: a first-principles study

H Qi, B Li, M Li, S Feng, J Hu, H Gong… - Journal of Physics …, 2023 - iopscience.iop.org
In the past decades, uranium silicide (U 3 Si 2) as a promising accident tolerant fuel (ATF)
has drawn considerable attention in the field of nuclear physics. In comparison with …

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

L Wang, Y Bao, S Wang, F Wang, C Xie… - Crystal Growth & …, 2021 - ACS Publications
Ternary metal halides are important photoelectric materials with proven high performance as
absorber layers in solar cells. In this paper, we explore the crystal structures of the low-cost …

Computational discovery of novel UNC ternary phases as promising accident-tolerant fuels

Y Di, Z He, J Wang - Acta Materialia, 2024 - Elsevier
Recently, uranium carbonitride solid solution has been recognized as a promising nuclear
reactor fuel due to its excellent physicochemical properties. However, due to the complexity …

First-principles study of fission products Xe and Cs behaviors in U3Si2

J Hu, M Li, H Gong, Q Ren, Y Liao… - Journal of Physics …, 2022 - iopscience.iop.org
In the past several decades, the U 3 Si 2 has received much attention for the development of
accident tolerant fuel in light water reactors because of its superior thermal conductivity and …

Structural, electronic, elastic and thermal properties of Cr-doped U3Si2: A DFT study

Q Li, N Qiu, Z Liu, Q Huang, P An, S Du - Journal of Nuclear Materials, 2023 - Elsevier
Alloying has been considered as an effective strategy to make up for the poor oxidation
corrosion resistance of U 3 Si 2. However, the theoretical studies on alloyed U 3 Si 2 are …

Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study

X Chen, Y Qin, D Shi, Y Guo, J Song, M Bu, Y Zhang… - Chemical Physics, 2021 - Elsevier
This work explores the pathway of changing fuel properties through doping aluminum from
the perspective of chemical bonding reconstruction. The stable structures of U 3 Si 2-Al with …