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Computational Studies Of Physical Properties Of Boron Carbide
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Book Synopsis Computational Studies of Physical Properties of Boron Carbide by :
Download or read book Computational Studies of Physical Properties of Boron Carbide written by and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The overall goal is to provide valuable insight in to the mechanisms and processes that could lead to better engineering the widely used boron carbide which could play an important role in current plight towards greener energy. Carbon distribution in boron carbide, which has been difficult to retrieve from experimental methods, is critical to our understanding of its structure-properties relation. For modeling disorders in boron carbide, we implemented a first principles method based on supercell approach within our G(P, T) package. The supercell approach was applied to boron carbide to determine its carbon distribution. Our results reveal that carbon prefers to occupy the end sites of the 3-atom chain in boron carbide and further carbon atoms will distribute mainly on the equatorial sites with a small percentage on the 3-atom chains and the apex sites. Supercell approach was also applied to study mechanical properties of boron carbide under uniaxial load. We found that uniaxial load can lead to amorphization. Other physical properties of boron carbide were calculated using the G(P, T) package.
Book Synopsis Materials Science of Carbides, Nitrides and Borides by : Yury G. Gogotsi
Download or read book Materials Science of Carbides, Nitrides and Borides written by Yury G. Gogotsi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: A survey of current research on a wide range of carbide, nitride and boride materials, covering the general issues relevant to the development and characterisation of a variety of advanced materials. Topics include structure and electronic properties, modeling, processing, high-temperature chemistry, oxidation and corrosion, mechanical behaviour, manufacturing and applications. The volume complements more specialised books on specific materials as well as more general texts on ceramics or hard materials, presenting a survey of materials research as a key to technological development. After decades of research, the materials are being used in electronics, wear resistant, refractory and other applications, but numerous new applications are possible. Roughly equal numbers of papers cover theoretical and experimental research in the general field of materials science of refractory materials. Audience: Researchers and graduate students in materials science and engineering.
Book Synopsis The Physics and Chemistry of Carbides, Nitrides and Borides by : R. Freer
Download or read book The Physics and Chemistry of Carbides, Nitrides and Borides written by R. Freer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: Carbides, nitrides and borides are families of related refractory materials. Traditionally they have been employed in applications associated with engineering ceramics where either high temperature strength or stability is of primary importance. In recent years there has been a growing awareness of the interesting electrical, thermal and optical properties exhibited by these materials, and the fact that many can be prepared as monolithic ceramics, single crystals and thin films. In practical terms carbides, nitrides and borides offer the prospect of a new generation of semiconductor materials, for example, which can function at very high temperatures in severe environmental conditions. However, as yet, we have only a limited understanding of the detailed physics and chemistry of the materials and how the preparation techniques influence the properties. Under the auspices of the NATO Science Committee an Advanced Research Workshop (ARW) was held on the Physics and Chemistry of Carbides, Nitrides and Borides (University of Manchester, 18-22 September, 1989) in order to assess progress to date and identify the most promising themes and materials for future research. An international group of 38 scientists considered developments in 5 main areas: The preparation of powders, monolithic ceramics, single crystals and thin films; Phase transformations, microstructure, defect structure and mass transport; Materials stability; Theoretical studies; Electrical, thermal and optical properties of bulk materials and thin films.
Book Synopsis Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar
Download or read book Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Book Synopsis Boron Synthesis, Structure, and Properties by : Jack Arnold Kohn
Download or read book Boron Synthesis, Structure, and Properties written by Jack Arnold Kohn and published by Springer. This book was released on 2013-12-01 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Boron Carbide by : Kolan Madhav Reddy
Download or read book Boron Carbide written by Kolan Madhav Reddy and published by . This book was released on 2020-04-04 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Boron carbide is a superhard and lightweight ceramic material. As a result of these characteristics, it used as a protective component in bulletproof vests, tank armour and also has many other industrial applications (eg: tooling, abrasives). Research on boron carbide remains active given a long-standing challenge to understand its complex failure behavior in extreme environments owing to its unique microstructure and mechanical properties, where many current efforts are underway to improve its behavior through microstructure alteration via additives that form secondary phases, chemical doping, and altering the chemical composition of the boron-to-carbon ratio in the crystal structure. This book covers some of the key challenges involving boron carbide that are currently being studied by many materials scientists and ceramists. The authors who are active in this research field have prepared the chapters for this book and specific topics covered highlight the state-of-the art research in structure, processing, properties and applications. The organization of the book is designed to provide an easy understanding for students and professionals interested in advanced material for novel applications.
Book Synopsis Boron Carbide - A Survey of Solid-State Properties by : Michael N. Alexander
Download or read book Boron Carbide - A Survey of Solid-State Properties written by Michael N. Alexander and published by . This book was released on 1971 with total page 11 pages. Available in PDF, EPUB and Kindle. Book excerpt: A short review of the solid-state properties of born carbide is presented. The crystallography, range of stoichiometry of constituents, physical properties, and electronic properties are briefly surveyed. (Author).
Download or read book Report on Boron Carbide written by and published by . This book was released on 1947 with total page 76 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Studies on the Chemistry of Boron in Gas Phase and Solution by : Lei Liu
Download or read book Computational Studies on the Chemistry of Boron in Gas Phase and Solution written by Lei Liu and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Study of Amorphous Boron Carbide and Hydrogenated Boron Carbide Materials Using Molecular Dynamics and Hybrid Reverse Monte Carlo by : Rajan Khadka
Download or read book Study of Amorphous Boron Carbide and Hydrogenated Boron Carbide Materials Using Molecular Dynamics and Hybrid Reverse Monte Carlo written by Rajan Khadka and published by . This book was released on 2019 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: We present a computational study of amorphous boron carbide (a-BxC) models using Molecular Dynamics (MD) studied with Stillinger-Weber (SW) and ReaxFF potential. The atomic structure factor (S(Q)), radial distribution function (RDF) and bond lengths comparison with other experimental and ab initio models shows that a random arrangement of icosahedra (B12, B11C) interconnected by chains (CCC, CBC) are present in a-BxC. Afterward, Hybrid Reverse Monte Carlo (HRMC) technique is used to recreate a-BxC structures. The existing SW potential parameters of Boron are optimized for the a-rhombohedral (Icosahedral B12) boron structure using potential energy minimization and incorporated into HRMC. The a-BxC modeled from MD simulation is used as a sample for experimental input parameters like RDF, S(Q), coordination environments (CO), bond angle distribution (B([theta])) and bond length (BL) to guide initial configuration and simulation in HRMC. An accurate agreement of structural information between HRMC and MD generated models was found. Also, we have modeled the amorphous hydrogenated boron carbide (a-BxC:Hy) material using MD simulation to determine the structural characteristics of experimentally prepared a-BxC:Hy using plasma-enhanced chemical vapor deposition (PECVD) technique. The simulated a-BxC:Hy models are characterized for RDF, S(Q), B([theta]), CO, Structural units (SU), and CO information. The key structural features of a-BxC:Hy is mapped out with the density, hydrogen concentration and the stoichiometry of experimentally prepared films prepared using single-source precursor ortho-carborane.
Book Synopsis Progress in Boron Chemistry by : R. J. Brotherton
Download or read book Progress in Boron Chemistry written by R. J. Brotherton and published by Elsevier. This book was released on 2016-10-12 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in Boron Chemistry, Volume 2 presents the chemistry and applications of boron and its compounds. This book provides a critical treatment of six areas of boron chemistry, including polyhedral borane ions, carboranes, polymers, hydrogen, metal borides, and elemental boron. Organized into six chapters, this volume begins with an overview of the structures as well as the synthesis of polyhedral borane anions. This text then examines the various types of classes and series of the carboranes. Other chapters consider the relatively intramolecular rearrangements and intramolecular exchange reactions concerning the various closo-carboranes and nido-carboranes. This book discusses as well the formation and the historical significance of a higher boron hydride polymer. The final chapter deals with the structural utilization of boron filaments, which promises to be the first large-scale use for comparatively high purity elemental boron. This book is intended to be suitable for boron chemists, chemical engineers, scientists, and research workers.
Book Synopsis Some Properties of Boron Carbide Sintered Under Pressure by : W. Rutkowski
Download or read book Some Properties of Boron Carbide Sintered Under Pressure written by W. Rutkowski and published by . This book was released on 1974 with total page 30 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Studies of Structure and Mechanism in Boron-containing Clusters by : Daniel L. Ormsby
Download or read book Computational Studies of Structure and Mechanism in Boron-containing Clusters written by Daniel L. Ormsby and published by . This book was released on 2001 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Synthesis, Characterization and Computational Studies of Boron-Oxygen Compounds by : Charlotte louise Jones
Download or read book Synthesis, Characterization and Computational Studies of Boron-Oxygen Compounds written by Charlotte louise Jones and published by . This book was released on 2016 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Boron-Rich Solids written by David Emin and published by AIP Conference Proceedings (Nu. This book was released on 1991 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Vapor Pressure and Thermodynamic Properties of Boron Carbide by : Harry E. Robson
Download or read book Vapor Pressure and Thermodynamic Properties of Boron Carbide written by Harry E. Robson and published by . This book was released on 1959 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
