3 papers
cond-mat.mtrl-sci2025
Calculation of Elastic Constants of UO using the Hubbard-Corrected Density-Functional Theory DFT+U
Mahmoud Payami, Samira Sheykhi, Mohammad-Reza Basaadat
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumula…
cond-mat.mtrl-sci2023
Self-consistent on-site and inter-site Hubbard parameters within DFT+U+V for UO using density-functional perturbation theory
Mahmoud Payami, Samira Sheykhi, Mohammad-Reza Basaadat
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give res…
cond-mat.mtrl-sci2019
Elastic stiffness tensors of Zr-Nb alloy in presence of defects: A molecular dynamics study
Mohammad-Reza Basaadat, Mahmoud Payami
In a nuclear reactor, the Zr-Nb alloy, which is used as a structural material in the core region, is irradiated by energetic particles that cause the atoms to be displaced from…