Artículos de revistas
Ab initio modeling of point defects, self-diffusion, and incorporation of impurities in thorium
Perez Daroca, Diego Raul; Ab initio modeling of point defects, self-diffusion, and incorporation of impurities in thorium; Pergamon-Elsevier Science Ltd; Solid State Communications; 252; 2-2017; 11-15
Perez Daroca, Diego Raul
Research on Generation-IV nuclear reactors has boosted the investigation of thorium as nuclear fuel. By means of first-principles calculations within the framework of density functional theory, structural properties and phonon dispersion curves of Th are obtained. These results agreed very well with previous ones. The stability and formation energies of vacancies, interstitial and divacancies are studied. It is found that vacancies are the energetically preferred defects. The incorporation energies of He, Xe, and Kr atoms in Th defects are analyzed. Self-diffusion, migration paths and activation energies are also calculated.