Molecular dynamical study of physical properties of (U0.75Pu0.25)O2−x

Study of thermodynamic properties of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulations

“…Several properties of MOX have been investigated using different potential forms. Yamada et al [9] published one of the first studies on MOX using a Born-Mayer-Huggins interatomic potential [10], [11], and dealing with the thermophysical properties of PuO 2 and MOX fuel. In this work, a Morse potential term [9], [12] has been added to account for the covalent bonding between anions and cations.…”

Assessment of empirical potential for MOX nuclear fuels and thermomechanical properties

“…For these reasons, numerical approaches can be chosen to bring some insight on basic physical phenomena that take place in the fuel matrix. For instance, over the last decade, several atomistic approaches using molecular dynamics (MD) simulations have been carried out to study thermal conductivity properties in (U,Pu)O 2 [3][4][5][6][7][8][9][10][11][12].…”

Oxygen diffusion in Gd-doped mixed oxides

“…There are~40 reactors worldwide licensed to use MOX [4]. Understanding how the compositions of these mixed oxides affect their thermophysical properties is of importance for safe and efficient reactor operation and a substantial body of experimental and modelling work is being carried out to investigate these properties [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22].…”

“…Previous work has focused on the thermophysical properties and oxygen transport of (U, Pu)O 2 , (U, Th)O 2 and (Th, Pu)O 2 [9-14, 16, 20] and how they are changed as a consequence of mixed actinide composition. For UO 2 , PuO 2 , ThO 2 and MOX [9,10,13,18,19,34,35] there is a deviation from linear thermal expansion and a classical Debye description of the constant pressure specific heat above 1300 K. Similar effects were reported in urania-gadolinia where a dramatic increase in specific heat occurs at elevated temperatures [36]. Krishnan et al [36] suggest that the increase in heat capacity might be due "to predominant contribution of formation of Frenkel pairs of oxygen" resulting from the UO 2 being doped with aliovalent cations.…”