Computational Studies Of Physical Properties Of Boron Carbide
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Computational Studies Of Physical Properties Of Boron Carbide
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Author :
language : en
Publisher:
Release Date : 2011
Computational Studies Of Physical Properties Of Boron Carbide written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with categories.
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.
The Physics And Chemistry Of Carbides Nitrides And Borides
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Author : R. Freer
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
The Physics And Chemistry Of Carbides Nitrides And Borides written by R. Freer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Technology & Engineering categories.
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.
Materials Science Of Carbides Nitrides And Borides
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Author : Yury G. Gogotsi
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Materials Science Of Carbides Nitrides And Borides written by Yury G. Gogotsi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Technology & Engineering categories.
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.
Boron Synthesis Structure And Properties
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Author : Jack Arnold Kohn
language : en
Publisher: Springer
Release Date : 2013-12-01
Boron Synthesis Structure And Properties written by Jack Arnold Kohn and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-12-01 with Science categories.
Computational Studies On The Chemistry Of Boron In Gas Phase And Solution
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Author : Lei Liu
language : en
Publisher:
Release Date : 2015
Computational Studies On The Chemistry Of Boron In Gas Phase And Solution written by Lei Liu and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile
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Author : Sadasivan Shankar
language : en
Publisher: Springer Nature
Release Date : 2021-01-25
Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile written by Sadasivan Shankar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-25 with Technology & Engineering categories.
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.
Boron Carbide
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Author : Kolan Madhav Reddy
language : en
Publisher:
Release Date : 2020-04-04
Boron Carbide written by Kolan Madhav Reddy and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-04-04 with categories.
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.
Boron
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Author : Drahomír Hnyk
language : en
Publisher: Springer
Release Date : 2015-12-17
Boron written by Drahomír Hnyk and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-17 with Science categories.
This multi-author edited volume reviews the recent developments in boron chemistry, with a particular emphasis on the contribution of computational chemistry. The contributors come from Europe, the USA and Asia. About 60% of the book concentrates on theoretical and computational themes whilst 40% is on topics of interest to experimental chemists. Specific themes covered include structure, topology, modelling and prediction, the role of boron clusters in synthetic chemistry and catalysis, as medical agents when acting as inhibitors of HIV protease and carbonic anhydrases.
Synthesis Characterization And Computational Studies Of Boron Oxygen Compounds
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Author : Charlotte louise Jones
language : en
Publisher:
Release Date : 2016
Synthesis Characterization And Computational Studies Of Boron Oxygen Compounds written by Charlotte louise Jones and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Study Of Amorphous Boron Carbide And Hydrogenated Boron Carbide Materials Using Molecular Dynamics And Hybrid Reverse Monte Carlo
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Author : Rajan Khadka
language : en
Publisher:
Release Date : 2019
Study Of Amorphous Boron Carbide And Hydrogenated Boron Carbide Materials Using Molecular Dynamics And Hybrid Reverse Monte Carlo written by Rajan Khadka and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Boron compounds categories.
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.