First Principles Atomistic Modeling For Property Prediction In Silicon Based Materials

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First-principles Atomistic Modeling for Property Prediction in Silicon-based Materials

Author : Robert James Bondi
Publisher :
ISBN 13 :
Total Pages : 342 pages
Book Rating : 4.:/5 (7 download)

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Book Synopsis First-principles Atomistic Modeling for Property Prediction in Silicon-based Materials by : Robert James Bondi

Download or read book First-principles Atomistic Modeling for Property Prediction in Silicon-based Materials written by Robert James Bondi and published by . This book was released on 2010 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: The power of parallel supercomputing resources has progressed to the point where first-principles calculations involving systems up to 103 atoms are feasible, allowing ab initio exploration of increasingly complex systems such as amorphous networks, nanostructures, and large defect clusters. Expansion of our fundamental understanding of modified Si-based materials is paramount, as these materials will likely flourish in the foreseeable cost-driven future in diverse micro- and nanotechnologies. Here, density-functional theory calculations within the generalized gradient approximation are applied to refine configurations of Si-based materials generated from Metropolis Monte Carlo simulations and study their resultant structural properties. Particular emphasis is given to the contributions of strain and disorder on the mechanical, optical, and electronic properties of modified Si-based materials in which aspects of compositional variation, phase, strain scheme, morphology, native defect incorporation, and quantum confinement are considered. The simulation strategies discussed are easily extendable to other semiconductor systems.

LBL Research Review

Author :
Publisher :
ISBN 13 :
Total Pages : 44 pages
Book Rating : 4.:/5 (3 download)

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Book Synopsis LBL Research Review by :

Download or read book LBL Research Review written by and published by . This book was released on 1989 with total page 44 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Handbook of Silicon Based MEMS Materials and Technologies

Author : Markku Tilli
Publisher : Elsevier
ISBN 13 : 012817787X
Total Pages : 1028 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Handbook of Silicon Based MEMS Materials and Technologies by : Markku Tilli

Download or read book Handbook of Silicon Based MEMS Materials and Technologies written by Markku Tilli and published by Elsevier. This book was released on 2020-04-17 with total page 1028 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook of Silicon Based MEMS Materials and Technologies, Third Edition is a comprehensive guide to MEMS materials, technologies, and manufacturing with a particular emphasis on silicon as the most important starting material used in MEMS. The book explains the fundamentals, properties (mechanical, electrostatic, optical, etc.), materials selection, preparation, modeling, manufacturing, processing, system integration, measurement, and materials characterization techniques of MEMS structures. The third edition of this book provides an important up-to-date overview of the current and emerging technologies in MEMS making it a key reference for MEMS professionals, engineers, and researchers alike, and at the same time an essential education material for undergraduate and graduate students. Provides comprehensive overview of leading-edge MEMS manufacturing technologies through the supply chain from silicon ingot growth to device fabrication and integration with sensor/actuator controlling circuits Explains the properties, manufacturing, processing, measuring and modeling methods of MEMS structures Reviews the current and future options for hermetic encapsulation and introduces how to utilize wafer level packaging and 3D integration technologies for package cost reduction and performance improvements Geared towards practical applications presenting several modern MEMS devices including inertial sensors, microphones, pressure sensors and micromirrors

Semiconductor Heterostructures

Author : Zh. I. Alferov
Publisher :
ISBN 13 :
Total Pages : 296 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Semiconductor Heterostructures by : Zh. I. Alferov

Download or read book Semiconductor Heterostructures written by Zh. I. Alferov and published by . This book was released on 1989 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computer Simulation of Materials at Atomic Level

Author : P鈋ter·De鈇k
Publisher : John Wiley & Sons
ISBN 13 : 9783527402908
Total Pages : 742 pages
Book Rating : 4.4/5 (29 download)

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Book Synopsis Computer Simulation of Materials at Atomic Level by : P鈋ter·De鈇k

Download or read book Computer Simulation of Materials at Atomic Level written by P鈋ter·De鈇k and published by John Wiley & Sons. This book was released on 2000 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.

Theory and Simulation in Physics for Materials Applications

Author : Elena V. Levchenko
Publisher : Springer Nature
ISBN 13 : 3030377903
Total Pages : 292 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Theory and Simulation in Physics for Materials Applications by : Elena V. Levchenko

Download or read book Theory and Simulation in Physics for Materials Applications written by Elena V. Levchenko and published by Springer Nature. This book was released on 2020-02-14 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

Forcefields for Atomistic-Scale Simulations: Materials and Applications

Author : Akarsh Verma
Publisher : Springer Nature
ISBN 13 : 9811930929
Total Pages : 395 pages
Book Rating : 4.8/5 (119 download)

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Book Synopsis Forcefields for Atomistic-Scale Simulations: Materials and Applications by : Akarsh Verma

Download or read book Forcefields for Atomistic-Scale Simulations: Materials and Applications written by Akarsh Verma and published by Springer Nature. This book was released on 2022-08-19 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.

Materials Modelling Using Density Functional Theory

Author : Feliciano Giustino
Publisher : Oxford University Press, USA
ISBN 13 : 0199662444
Total Pages : 303 pages
Book Rating : 4.1/5 (996 download)

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Book Synopsis Materials Modelling Using Density Functional Theory by : Feliciano Giustino

Download or read book Materials Modelling Using Density Functional Theory written by Feliciano Giustino and published by Oxford University Press, USA. This book was released on 2014 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.

Silicon Nitride, Silicon Dioxide, and Emerging Dielectrics 11

Author : Electrochemical society. Meeting
Publisher : The Electrochemical Society
ISBN 13 : 1566778654
Total Pages : 950 pages
Book Rating : 4.5/5 (667 download)

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Book Synopsis Silicon Nitride, Silicon Dioxide, and Emerging Dielectrics 11 by : Electrochemical society. Meeting

Download or read book Silicon Nitride, Silicon Dioxide, and Emerging Dielectrics 11 written by Electrochemical society. Meeting and published by The Electrochemical Society. This book was released on 2011 with total page 950 pages. Available in PDF, EPUB and Kindle. Book excerpt: This issue of ECS Transactions contains the peer-reviewed full length papers of the International Symposium on Silicon Nitride, Silicon Dioxide, and Emerging Dielectrics held May 1-6, 2011 in Montreal as a part of the 219th Meeting of The Electrochemical Society. The papers address a very diverse range of topics. In addition to the deposition and characterization of the dielectrics, more specific topics addressed by the papers include applications, device characterization and reliability, interface states, interface traps, defects, transistor and gate oxide studies, and modeling.

Atomistic Simulation of Anistropic Crystal Structures at Nanoscale

Author : Jia Fu
Publisher : BoD – Books on Demand
ISBN 13 : 1838802010
Total Pages : 180 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Atomistic Simulation of Anistropic Crystal Structures at Nanoscale by : Jia Fu

Download or read book Atomistic Simulation of Anistropic Crystal Structures at Nanoscale written by Jia Fu and published by BoD – Books on Demand. This book was released on 2019-05-10 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.

Surface Science of Photocatalysis

Author : Jiaguo Yu
Publisher : Academic Press
ISBN 13 : 0081028903
Total Pages : 602 pages
Book Rating : 4.0/5 (81 download)

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Book Synopsis Surface Science of Photocatalysis by : Jiaguo Yu

Download or read book Surface Science of Photocatalysis written by Jiaguo Yu and published by Academic Press. This book was released on 2020-04-14 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surface Science of Photocatalysis, Volume 32, summarizes significant findings on the surface science behind various classic and novel photocatalysts for energy and environmental applications, with special emphasis on important surface/interface processes in photocatalysis, such as interfacial charge transfer, function of co-catalysts, and adsorption over photocatalyst surface. This book timely and systematically reviews the state-of-the-art of the surface science in semiconductor-based photocatalysis, serving as a useful reference book for both new and experienced researchers in this field. Provides timely reviews on cutting-edge research on surface science and photocatalysts Comprehensively discusses novel photocatalysts, such as metal oxides, metal sulphides, graphitic carbon nitrides, graphene and metal-organics Presents important surface/interface processes in photocatalysis, like Z-scheme system and surface heterojunctions Investigates the function of co-catalysts and the adsorption on photocatalyst surfaces Edited by world-leading researchers in interface science

Scientific and Technical Aerospace Reports

Author :
Publisher :
ISBN 13 :
Total Pages : 548 pages
Book Rating : 4.X/5 (4 download)

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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 548 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Multiscale Simulation and Design

Author : Guy B. Marin
Publisher : Academic Press
ISBN 13 : 0123809851
Total Pages : 249 pages
Book Rating : 4.1/5 (238 download)

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Book Synopsis Multiscale Simulation and Design by : Guy B. Marin

Download or read book Multiscale Simulation and Design written by Guy B. Marin and published by Academic Press. This book was released on 2011-06-28 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annotation Written by leading industry experts and scholars, this volume reviews and analyzes recent developments in the field of multiscale simulation.

Molecular Dynamics Simulations of Disordered Materials

Author : Carlo Massobrio
Publisher : Springer
ISBN 13 : 3319156756
Total Pages : 540 pages
Book Rating : 4.3/5 (191 download)

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Book Synopsis Molecular Dynamics Simulations of Disordered Materials by : Carlo Massobrio

Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.

Functional materials with Charge Transfer Properties and Their Application in Photoelectric Devices

Author : Meng Zheng
Publisher : Frontiers Media SA
ISBN 13 : 283250986X
Total Pages : 138 pages
Book Rating : 4.8/5 (325 download)

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Book Synopsis Functional materials with Charge Transfer Properties and Their Application in Photoelectric Devices by : Meng Zheng

Download or read book Functional materials with Charge Transfer Properties and Their Application in Photoelectric Devices written by Meng Zheng and published by Frontiers Media SA. This book was released on 2022-12-29 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840784
Total Pages : 400 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Molecular Modeling for the Design of Novel Performance Chemicals and Materials by : Beena Rai

Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.