First-principles study of point defects in thorium carbide
| Autor: | Hugo O. Mosca, S. Jaroszewicz, A.M. Llois, D. Pérez Daroca |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Nuclear and High Energy Physics
RADIATION DEFECTS Materials science Ciencias Físicas Radiochemistry Thermodynamics Thorium chemistry.chemical_element Actinide Crystallographic defect Carbide Astronomía Nuclear Energy and Engineering chemistry NUCLEAR MATERIALS General Materials Science Density functional theory Irradiation ACTINIDES CIENCIAS NATURALES Y EXACTAS |
| Zdroj: | Journal of Nuclear Materials. 454:217-222 |
| ISSN: | 0022-3115 |
| DOI: | 10.1016/j.jnucmat.2014.07.046 |
| Popis: | Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors’ knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure. Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina Fil: Jaroszewicz, Sebastian. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina Fil: Mosca, Hugo Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect