Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5457454 | Solid State Communications | 2017 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
D. Pérez Daroca,