Rare-earth hexaborides are boron-rich solid state compounds and belong to the strongly correlated electron materials. The physics of the rare-earth hexaborides is strongly influenced by the filling of the 4f atomic shells of the rare-earth constituents. Moreover, their unique range of physical properties make the rare-earth hexaborides interesting for technological applications. Lanthanum hexaboride is an excellent thermionic electron emitter, one reason being its extraordinarily low work function. The rare-earth hexaborides also received considerable attention for possible applications in ...

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

The 2016 International Conference on Energy Science and Applied Technology (ESAT 2016) held on June 25-26 in Wuhan, China aimed to provide a platform for researchers, engineers, and academicians, as well as industrial professionals, to present their research results and development activities in energy science and engineering and its applied technology. The themes presented in Energy Science and Applied Technology ESAT 2016 are: Technologies in Geology, Mining, Oil and Gas; Renewable Energy, Bio-Energy and Cell Technologies; Energy Transfer and Conversion, Materials and Chemical Technologies; Environmental Engineering and Sustainable Development; Electrical and Electronic Technology, Power System Engineering; Mechanical, Manufacturing, Process Engineering; Control and Automation; Communications and Applied Information Technologies; Applied and Computational Mathematics; Methods and Algorithms Optimization; Network Technology and Application; System Test, Diagnosis, Detection and Monitoring; Recognition, Video and Image Processing.

V. I. MATKOVICH During the meeting of the International Symposium on Boron held in October, 1972 in Tbilisi, U.S.S.R., the idea was proposed to assemble a review of boron and refractory borides by the specialists present. The advantages of such a work were immediately apparent. Such diverse applications of borides as in protective armor, nuclear reactors, coat ings, reinforcement, etc. can hardly all be presented in sufficient detail by a single author. On the other hand it was also recognized that with so much specialization, some areas of interest may not be covered. Within the last decade or two a number of areas have been developed in which the use of refractory borides is growing and improvements are being actively explored. Thus, a number of borides have considerable potential as reinforcing material for plastics or light metals, though only boron fibers have been firmly established up to the present. Ap plication of flakes and films for two-dimensional reinforcement appears attractive, although the high cost of materials and development repre sents a considerable barrier. A number of borides have been used to manufacture lightweight protec tive armor. In this area relatively fast changes seem to be taking place as improvements in performance and weight are made. Boron carbide has found considerable use in this application and new developments exploit the light weight of beryllium borides.