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Complex oxide materials, especially the ABO3-type perovskite materials, have been attracting growing scientific interest due to their unique electro-optical properties, leading to photorefractive effects that form the basis for such devices as holographic storage, optical data processing and phase conjugation. The optical and mechanical properties of non-metals are strongly affected by the defects and impurities that are unavoidable in any real material. Nanoscopically sized surface effects play an important role, especially in multi-layered ABO3 structures, which are good candidates for high capacity memory cells. The 51 papers presented here report the latest developments and new results and will greatly stimulate progress in high-tech technologies using perovskite materials.
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Computer simulations of materials are rapidly moving from the level of fundamental studies into the domain of industrial research and development tools. Papers in this book provide an extensive review of advances in materials theory and modeling by addressing new frontiers for theoretical and computational research on real materials, identifying crucial areas where experimental studies have or can be complemented by theory and simulation, and establishing a blueprint for further development of multiscale methods in computational materials science. A number of algorithms for boosting the simulation of time scale of atomistic systems have been introduced but they do not quite answer the need for a solid and widely applicable method. Topics include: mechanical properties, fracture and plasticity; radiation-matter interactions; polymers and macromolecules; multiresolution and multiscale methods - microstructural evolution; new methods for materials simulation; multi-time-scale methods and applications and large-scale ab initio calculations.
First published in 2000. Routledge is an imprint of Taylor & Francis, an informa company.