Open AccessMolecular dynamic study on thermal expansion of U1-xPuxO2
Author(s) -
Lili Wang,
Mingjie Wan,
Jiehua Ma,
Jiang Gang
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.083103
Subject(s) - thermal expansion , materials science , thermodynamics , compressibility , lattice (music) , isothermal process , thermal , expansion ratio , ionic bonding , molecular dynamics , ion , physics , composite material , chemistry , computational chemistry , quantum mechanics , acoustics
Molecular dynamic simulation is performed to investigate the thermal properties of U1-xPuxO2 (x=0.07, 0.15, 0.25, 0.5) using the potential of partially ionic model at temperatures ranging from 300 to 3000 K and pressures in a range of 0-1.5 GPa. The results indicate that the lattice parameters decrease linearly with Pu ratio increasing under different temperatures. The linear expansion coefficient increases with Pu ratio increasing. The isothermal compressibility decreases with Pu ratio decreasing. In addition, the experience functions of lattice parameter and linear expansion coefficient are also derived.