Pb1-xCaxTiO3 solid solution (x=0.0, 0.25, 0.50, and 0.75): A theoretical and experimental approach

In this paper we report an experimental and theoretical study based on a periodic density functional investigation into selected compositions of Pb1-xCaxTiO3 (x=0.0, 0.25, 0.50, and 0.75). Based on our findings, we propose that the pseudocubic structure of these perovskites presents a long-range tendency for cubic symmetry, while the short-range displacements bring the solid solution to a tetragonal symmetry. The results are discussed in terms of x-ray diffraction, structural optimized parameters, Raman spectroscopy, band structure, density of states, Mulliken charge, and overlap population.

Quantum mechanical study of YTiO3 to the investigation of piezoelectricity

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y ( 3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in C s space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties. Copyright © 2011 Raimundo Dirceu de Paula Ferreira et al.

The resistivity piezocone for high resolution geo-environmental site investigation: A Brazilian example

A suit able decision-making on managing a contaminated site characterization program is strongly dependent of the diagnosis process. A detailed diagnosis can be done based on a Conceptual Site Model (CSM) elaboration using high resolution site characterization tools. The piezocone (CPTu) test is a high resolution tool which allows attaching several specific sensors, like the resistivity probe. This hybrid device is called the resistivity piezocone (RCPTu). A simulated geo-environmental site characterization program was performed on an erosion site using different tools (direct push tools soil samplers, hollow stem auger (HSA) drilling and RCPTu tests) to develop the CSM for a site similar to the Brazilian conditions. It was observed a good agreement between the site profiles interpreted by the different methods. The resistivity sensor attached to the piezocone improved the interpretation and the decision-making process on site was significantly better for the CSM elaboration. The RCPTu test data also allowed identifying the hydrogeological heterogeneities. The present study shows that the RCPTu test is also a useful and powerful tool to development an accurate CSM in a Brazilian condition, especially in an approach that prioritizes high resolution geo-environmental investigation. © 2013 Taylor & Francis Group.

Convergence towards asymptotic state in 1-D mappings: a scaling investigation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)