Point defects in thorium nitride: A first-principles study

D. PEREZ DAROCA ; A. M. LLOIS; H.O. MOSCA

JOURNAL OF NUCLEAR MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2016 vol. 480 p. 1 - 6

0022-3115

Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.