DFT Investigation of Structural and Electronic Properties of Modified PZT

Density of states and geometrical structures of modified Lead zirconate titanate are investigated using density functional theory within local density approximation. The electronic properties and bond length variation have been studied in terms of electronic structure and bonding mechanism principles respectively. Hybridization between Ti 3d - O 2p states and ferroelectric distortion have been addressed as a theoretical approach, to rule the improvement of ferroelectric properties of Lead zirconate titanate. The analysis of Ga, Tl modified Lead zirconate titanate were found to diminish the hybridization between Ti 3d - O 2p states, the relaxed behavior lead to the reversal of the known ferroelectric distortion. Y, Ho, Yb and Lu modified Lead zirconate titanate compounds have a tendency to intense the ferroelectric stability, its exhibit higher hybridization between Ti 3d - O 2p states than pure Lead zirconate titanate, also the arrangement of the ions distortions is strongly the same as the more favoured ferroelectric states of Lead zirconate titanate

Neutronic Performance of the VVER-1000 Reactor Using Thorium Fuel with ENDF Library

In this paper, neutronic calculations and the core analysis of the VVER-1000 reactor were performed using MCNP6 code together with both ENDF/B-VII.1 and ENDF/B-VIII libraries. The effect of thorium introduction on the neutronic parameters of the VVER-1000 reactor was discussed. The reference core was initially filled with enriched uranium oxide fuel and then fueled with uranium-thorium fuel. The calculations determine the delayed neutron fraction βeff, the temperature reactivity coefficients, the fuel consumption, and the production of the transuranic elements during reactor operation. βeff and the Doppler coefficient (DC) are found to be in agreement with the design values. It is found that the core loaded with uranium and thorium has lower delayed neutron fraction than the uranium oxide core. The moderator temperature coefficients of the uranium-thorium core are found to be higher than those of the uranium core. Results indicated that thorium has lower production of minor actinides (MAs) and transuranic elements (mainly plutonium isotopes) compared with the relatively large amounts produced from the uranium-based fuel UO2