Can I read Thermodynamic properties of ThxU1−xO2 (0 < x < 1) based on quantum–mechanical calculations and Monte-Carlo simulations on EtoBox?

Thermodynamic properties of ThxU1−xO2 (0 < x < 1) based on quantum–mechanical calculations and Monte-Carlo simulations by Lindsay C. Shuller; Rodney C. Ewing; Udo Becker is a Materials Science article available to read on EtoBox.

What is Thermodynamic properties of ThxU1−xO2 (0 < x < 1) based on quantum–mechanical calculations and Monte-Carlo simulations about?

Th x U 1Àx O 2+y binary compositions occur in nature, uranothorianite, and as a mixed oxide nuclear fuel. As a nuclear fuel, important properties, such as the melting point, thermal conductivity, and the thermal expansion coefficient change as a function of composition. Additionally, for direct disposal of Th x U 1Àx O 2 , the chemical durability changes as a function of composition, with the dissolution rate decreasing with increasing thoria content. UO 2 and ThO 2 have the same isometric structure, and the ionic radii of 8-fold coordinated U 4+ and Th 4+ are similar (1.14 nm and 1.19 nm, respectively). Thus, this binary is expected to form a complete solid solution. However, atomic-scale measurements or simulations of cation ordering and the associated thermodynamic properties of the Th x U 1Àx O 2 system have yet to be determined. A combination of density-functional theory, Monte-Carlo methods, and thermodynamic integration are used to calculate thermodynamic properties of the Th x U 1Àx O 2 binary (DH mix , DG mix , DS mix , phase diagram). The Gibbs free energy of mixing (DG mix ) shows a miscibility gap at equilibration temperatures below 1000 K (e.g., E exsoln = 0.13 kJ/(mol

Who reads Thermodynamic properties of ThxU1−xO2 (0 < x < 1) based on quantum–mechanical calculations and Monte-Carlo simulations?

Author

Lindsay C. Shuller; Rodney C. Ewing; Udo Becker

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-3115)

Published

2011

Language

EN

Field

Materials Science (Physical Sciences)