Tuning the atomic and domain structure of epitaxial films of multiferroic BiFeO3

Recent works have shown that the domain walls of room-temperature multiferroic BiFeO3 (BFO) thin films can display distinct and promising functionalities. It is thus important to understand the mechanisms underlying domain formation in these films. High-resolution x-ray diffraction and piezo-force microscopy, combined with first-principles simulations, have allowed us to characterize both the atomic and domain structure of BFO films grown under compressive strain on (001)-SrTiO3, as a function of thickness. We derive a twining model that describes the experimental observations and explains why the 71o domain walls are the ones commonly observed in these films. This understanding provides us with a new degree of freedom to control the structure and, thus, the properties of BiFeO3 thin films.Comment: RevTeX; 4 two-column pages; 4 color figures. Figure 2b does not seem to display well. A proper version can be found in the source fil

Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite

In order to investigate the technical feasibility of crystalline porous silicates as hydrogen storage materials, the self-diffusion of molecular hydrogen in all-silica sodalite is modeled using large-scale classical molecular-dynamics simulations employing full lattice flexibility. In the temperature range of 700–1200 K, the diffusion coefficient is found to range from 1.6?10?10 to 1.8?10?9?m2/s. The energy barrier for hydrogen diffusion is determined from the simulations allowing the application of transition state theory, which, together with the finding that the pre-exponential factor in the Arrhenius-type equation for the hopping rate is temperature-independent, enables extrapolation of our results to lower temperatures. Estimates based on mass penetration theory calculations indicate a promising hydrogen uptake rate at 573 K

Method of modelling facial action units using partial differential equations

NoIn this paper we discuss a novel method of mathematically modelling facial action units for accurate representation of human facial expressions in 3- dimensions. Our method utilizes the approach of Facial Action Coding System (FACS). It is based on a boundary-value approach, which utilizes a solution to a fourth order elliptic Partial Differential Equation (PDE) subject to a suitable set of boundary conditions. Here the PDE surface generation method for human facial expressions is utilized in order to generate a wide variety of facial expressions in an efficient and realistic way. For this purpose, we identify a set of boundary curves corresponding to the key features of the face which in turn define a given facial expression in 3-dimensions. The action units (AUs) relating to the FACS are then efficiently represented in terms of Fourier coefficients relating to the boundary curves which enables us to store both the face and the facial expressions in an efficient way