TY - JOUR
T1 - Ab initio molecular dynamics investigation of γ-(U,Zr) structural and thermal properties as a function of temperature and composition
AU - Aly, Ahmed
AU - Beeler, Benjamin
AU - Avramova, Maria
N1 - Funding Information:
This work is supported through the INL Laboratory Directed Research and Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517 . This manuscript has been authored by Battelle Energy Alliance, LLC with the U.S. Department of Energy. The publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. This research made use of the resources of the High-Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities.
Funding Information:
This work is supported through the INL Laboratory Directed Research and Development (LDRD) Program under DOE Idaho Operations Office Contract DE-AC07-05ID14517. This manuscript has been authored by Battelle Energy Alliance, LLC with the U.S. Department of Energy. The publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. This research made use of the resources of the High-Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of the U.S. Department of Energy and the Nuclear Science User Facilities.
Publisher Copyright:
© 2022
PY - 2022/4/1
Y1 - 2022/4/1
N2 - Uranium in its metallic form is considered as a fuel for sodium fast reactors due to its higher thermal conductivity and high fissile material density relative to UO2 fuel. The metal is alloyed with zirconium to increase its stability at high temperatures and increase its solidus temperature. This work uses ab initio molecular dynamics to perform an evaluation of the mechanical and thermophysical properties of the γ-(U,Zr) system at temperatures between 1000 K and 1400 K. Among these properties are the equilibrium volume, bulk modulus, molar heat capacity, heat of formation, and the surface energy. The obtained results are compared to experimental data and previous computational work available in the literature. This is the first study of γ-(U,Zr) utilizing ab initio molecular dynamics, and reduces thermophysical property knowledge gaps that are currently present in the literature.
AB - Uranium in its metallic form is considered as a fuel for sodium fast reactors due to its higher thermal conductivity and high fissile material density relative to UO2 fuel. The metal is alloyed with zirconium to increase its stability at high temperatures and increase its solidus temperature. This work uses ab initio molecular dynamics to perform an evaluation of the mechanical and thermophysical properties of the γ-(U,Zr) system at temperatures between 1000 K and 1400 K. Among these properties are the equilibrium volume, bulk modulus, molar heat capacity, heat of formation, and the surface energy. The obtained results are compared to experimental data and previous computational work available in the literature. This is the first study of γ-(U,Zr) utilizing ab initio molecular dynamics, and reduces thermophysical property knowledge gaps that are currently present in the literature.
KW - AIMD
KW - DFT
KW - Metallic Fuel
KW - Nuclear fuel element
KW - U-Zr
KW - Uranium
UR - https://www.scopus.com/pages/publications/85123369696
UR - https://www.mendeley.com/catalogue/b00eddb3-289b-3d84-ac84-28f9186dc640/
U2 - 10.1016/j.jnucmat.2022.153523
DO - 10.1016/j.jnucmat.2022.153523
M3 - Article
AN - SCOPUS:85123369696
SN - 0022-3115
VL - 561
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
M1 - 153523
ER -