Abstract
α−Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into α−Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have investigated thermal properties of α−Pu2O3 by molecular dynamics simulation by using a partially ionic semi-empirical rigid ion potential. Mechanical properties, thermal expansion, and heat capacity are calculated. Results were compared with available experimental data and quantum calculation [2]. Due to the experimental limitations such as toxicity and radiation effects, studying the physical properties of such materials from molecular dynamics simulations have vital importance.
Keywords
Plutonium
Molecular dynamics
Ionic bonding
Thermal
Materials science
Heat capacity
Thermal expansion
Ion
Thermodynamics
Chemistry
Composite material
Computational chemistry
Physics
Radiochemistry
Subject Areas
Nuclear Materials and Properties
·Materials Chemistry ·Physical Sciences
Radioactive element chemistry and processing
·Inorganic Chemistry ·Physical Sciences
Nuclear materials and radiation effects
·Materials Chemistry ·Physical Sciences
Citations by Year
2025: 1
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