Abstract
A semi empirical interionic potential model has been parameterized to investigate UO2 by molecular dynamics simulation at solid and liquid phase (2000 K–3200 K). Contrary to the other potential models in literature, it has been shown that potential in this study is adequate to provide reasonable information at low and high temperatures. The transition to superionic phase and melting has been successfully reproduced.
Keywords
Molecular dynamics
Parameterized complexity
Uranium dioxide
Materials science
Phase transition
Thermodynamics
Phase (matter)
Dynamics (music)
Uranium
Statistical physics
Computer science
Chemical physics
Physics
Computational chemistry
Algorithm
Chemistry
Subject Areas
Nuclear Materials and Properties
·Materials Chemistry ·Physical Sciences
Radioactive element chemistry and processing
·Inorganic Chemistry ·Physical Sciences
Nuclear reactor physics and engineering
·Aerospace Engineering ·Physical Sciences