Autori: M. Stan, J. C. Ramirez, P. Cristea, S. Y. Hu, C. Deo , B. P. Uberuaga, S. Srivilliputhur, S. P. Rudin, and J. M. Wills

Editorial: Journal of Alloys and Compounds, 444-445, p.415, 2007.

Rezumat:

To address the complexity of the phenomena that occur in a nuclear fuel element, a multi-scale method was developed. The method incorporates theory-based atomistic and continuum models into finite element simulations to predict heat transport phenomena. By relating micro and nano-scale models to the macroscopic equilibrium and non-equilibrium simulations, the predictive character of the method is improved. The multi-scale approach was applied to calculations of point defect concentration, helium bubbles formation, oxygen diffusivity, and simulations of heat and mass transport in UO(2+x).

Cuvinte cheie: aliaje si compusi cu actinide, materiale pentru rectori nucleari, oxizi, microstructura, defecte punctuale, proprietati termodinamice, termochimie, simulari asistate de calculator, dinamica moleculara, modelare termodinamica // actinide alloys and compounds, nuclear reactor materials, oxide materials, microstructure, point defects, thermodynamic properties, thermochemistry, computer simulations, molecular dynamics simulations, thermodynamic modeling