Diffusion in thorium carbide: A first-principles study

DIEGO PEREZ DAROCA; ANA MARÍA LLOIS; HUGO MOSCA

JOURNAL OF NUCLEAR MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 467 p. 572 - 577

0022-3115

The prediction of the behavior of Th compounds under irradiation is an important issue for the upcoming Generation-IV nuclear reactors. The study of self-diffusion and hetero-diffusion is a central key to fulfill this goal. As a first approach, we obtained, by means of first-principles methods, migration and activation energies of Th and C atoms self-diffusion and diffusion of He atoms in ThC. We also calculate diffusion coefficients as a function of temperature.