A first-principles study of He, Xe, Kr and O incorporation in thorium carbide

D. PÉREZ DAROCA; ANA MARÍA LLOIS; H. MOSCA

JOURNAL OF NUCLEAR MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2015 vol. 460 p. 216 - 220

0022-3115

Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. Understanding the incorporation of fission products and oxygenis very important to predict the behavior of nuclear fuels. A first approach to this goal is the study of the incorporation energies and stability of these elements in the material. By means of first-principles calculations within the framework of density functional theory, we calculate the incorporation energies of He, Xe, Kr and O atoms in Th and C vacancy sites, in tetrahedral interstitials and in Schottky defects along the h1 1 1i and h1 0 0i directions. We also analyze atomic displacements, volume modifications and Badercharges. This kind of results for ThC, to the best authors? knowledge, have not been obtained previously, neither experimentally, nor theoretically. This should deal as a starting point towards the study of the complex behavior of fission products in irradiated ThC.