Computational Materials Discovery

Author : Artem R Oganov,Gabriele Saleh,Alexander G Kvashnin
Publisher : Royal Society of Chemistry
Page : 470 pages
File Size : 55,7 Mb
Release : 2018-10-30
Category : Science
ISBN : 9781788015622

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Computational Materials Discovery by Artem R Oganov,Gabriele Saleh,Alexander G Kvashnin Pdf

New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

Author : Artem Romaevich Oganov,Gabriele Saleh,Alexander G. Kvashnin
Publisher : Unknown
Page : 128 pages
File Size : 45,8 Mb
Release : 2018
Category : Materials
ISBN : 1523122935

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Computational Materials Discovery by Artem Romaevich Oganov,Gabriele Saleh,Alexander G. Kvashnin Pdf

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

Author : Turab Lookman,Francis J. Alexander,Krishna Rajan
Publisher : Springer
Page : 307 pages
File Size : 54,8 Mb
Release : 2015-12-12
Category : Technology & Engineering
ISBN : 9783319238715

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Information Science for Materials Discovery and Design by Turab Lookman,Francis J. Alexander,Krishna Rajan Pdf

This book deals with an information-driven approach to plan materials discovery and design, iterative learning. The authors present contrasting but complementary approaches, such as those based on high throughput calculations, combinatorial experiments or data driven discovery, together with machine-learning methods. Similarly, statistical methods successfully applied in other fields, such as biosciences, are presented. The content spans from materials science to information science to reflect the cross-disciplinary nature of the field. A perspective is presented that offers a paradigm (codesign loop for materials design) to involve iteratively learning from experiments and calculations to develop materials with optimum properties. Such a loop requires the elements of incorporating domain materials knowledge, a database of descriptors (the genes), a surrogate or statistical model developed to predict a given property with uncertainties, performing adaptive experimental design to guide the next experiment or calculation and aspects of high throughput calculations as well as experiments. The book is about manufacturing with the aim to halving the time to discover and design new materials. Accelerating discovery relies on using large databases, computation, and mathematics in the material sciences in a manner similar to the way used to in the Human Genome Initiative. Novel approaches are therefore called to explore the enormous phase space presented by complex materials and processes. To achieve the desired performance gains, a predictive capability is needed to guide experiments and computations in the most fruitful directions by reducing not successful trials. Despite advances in computation and experimental techniques, generating vast arrays of data; without a clear way of linkage to models, the full value of data driven discovery cannot be realized. Hence, along with experimental, theoretical and computational materials science, we need to add a “fourth leg’’ to our toolkit to make the “Materials Genome'' a reality, the science of Materials Informatics.

Author : Turab Lookman,Stephan Eidenbenz,Frank Alexander,Cris Barnes
Publisher : Springer
Page : 256 pages
File Size : 41,8 Mb
Release : 2018-09-22
Category : Science
ISBN : 9783319994659

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Materials Discovery and Design by Turab Lookman,Stephan Eidenbenz,Frank Alexander,Cris Barnes Pdf

This book addresses the current status, challenges and future directions of data-driven materials discovery and design. It presents the analysis and learning from data as a key theme in many science and cyber related applications. The challenging open questions as well as future directions in the application of data science to materials problems are sketched. Computational and experimental facilities today generate vast amounts of data at an unprecedented rate. The book gives guidance to discover new knowledge that enables materials innovation to address grand challenges in energy, environment and security, the clearer link needed between the data from these facilities and the theory and underlying science. The role of inference and optimization methods in distilling the data and constraining predictions using insights and results from theory is key to achieving the desired goals of real time analysis and feedback. Thus, the importance of this book lies in emphasizing that the full value of knowledge driven discovery using data can only be realized by integrating statistical and information sciences with materials science, which is increasingly dependent on high throughput and large scale computational and experimental data gathering efforts. This is especially the case as we enter a new era of big data in materials science with the planning of future experimental facilities such as the Linac Coherent Light Source at Stanford (LCLS-II), the European X-ray Free Electron Laser (EXFEL) and MaRIE (Matter Radiation in Extremes), the signature concept facility from Los Alamos National Laboratory. These facilities are expected to generate hundreds of terabytes to several petabytes of in situ spatially and temporally resolved data per sample. The questions that then arise include how we can learn from the data to accelerate the processing and analysis of reconstructed microstructure, rapidly map spatially resolved properties from high throughput data, devise diagnostics for pattern detection, and guide experiments towards desired targeted properties. The authors are an interdisciplinary group of leading experts who bring the excitement of the nascent and rapidly emerging field of materials informatics to the reader.

Author : Dongwon Shin,James Saal
Publisher : Springer
Page : 233 pages
File Size : 41,9 Mb
Release : 2017-11-10
Category : Technology & Engineering
ISBN : 9783319682808

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Computational Materials System Design by Dongwon Shin,James Saal Pdf

This book provides state-of-the-art computational approaches for accelerating materials discovery, synthesis, and processing using thermodynamics and kinetics. The authors deliver an overview of current practical computational tools for materials design in the field. They describe ways to integrate thermodynamics and kinetics and how the two can supplement each other.

Author : Richard LeSar
Publisher : Cambridge University Press
Page : 128 pages
File Size : 46,6 Mb
Release : 2013-03-28
Category : Technology & Engineering
ISBN : 9781107328143

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Introduction to Computational Materials Science by Richard LeSar Pdf

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

Author : June Gunn Lee
Publisher : CRC Press
Page : 295 pages
File Size : 46,6 Mb
Release : 2011-09-27
Category : Science
ISBN : 9781439897362

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Computational Materials Science by June Gunn Lee Pdf

Computational Materials Science: An Introduction covers the essentials of computational science and explains how computational tools and techniques work to help solve materials science problems. The book focuses on two levels of a materials system: the electronic structure level of nuclei and electrons and the atomistic/molecular level. It presents

Author : A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna
Publisher : Elsevier
Page : 388 pages
File Size : 45,5 Mb
Release : 2013-11-19
Category : Computers
ISBN : 9780124202078

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Computational Materials Science by A.M. Ovrutsky,A. S Prokhoda,M.S. Rasshchupkyna Pdf

Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information on experiments, theory, and simulations concerning the surface roughening transition, kinetic roughening, nucleation kinetics, stability of crystal shapes, thin film formation, imperfect structure of small crystals, size dependent growth velocity, distribution coefficient at growth from alloy melts, superstructure ordering in the intermetallic compound. Computational experiments described in the last chapter allow visualization of the course of many processes and better understanding of many key problems in Materials Science. There is a set of practical steps concerning computational procedures presented. Open access to executable files in the book make it possible for everyone to understand better phenomena and processes described in the book. Valuable reference book, but also helpful as a supplement to courses Computer programs available to supplement examples Presents several new methods of computational materials science and clearly summarizes previous methods and results

Author : Shubham Tayal,Parveen Singla,Ashutosh Nandi,J. Paulo Davim
Publisher : CRC Press
Page : 251 pages
File Size : 44,5 Mb
Release : 2021-10-06
Category : Science
ISBN : 9781000459746

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Computational Technologies in Materials Science by Shubham Tayal,Parveen Singla,Ashutosh Nandi,J. Paulo Davim Pdf

• Covers material testing and development using computational intelligence • Highlights the technologies to integrate computational intelligence and materials sciences • Discusses how computational tools can generate new materials with advanced applications • Details case studies and detailed applications • Investigates challenges in developing and using computational intelligence in materials science • Analyzes historic changes that are taking place in designing of materials

Author : Eugene Kotomin
Publisher : IOS Press
Page : 450 pages
File Size : 51,5 Mb
Release : 2003
Category : Electronic
ISBN : 1586033352

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Computational Materials Science by Eugene Kotomin Pdf

Author : Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler
Publisher : Academic Press
Page : 360 pages
File Size : 54,5 Mb
Release : 2010-07-26
Category : Technology & Engineering
ISBN : 0080555497

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Computational Materials Engineering by Koenraad George Frans Janssens,Dierk Raabe,Ernest Kozeschnik,Mark A Miodownik,Britta Nestler Pdf

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use. Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling

Author : Olexandr Isayev,Alexander Tropsha,Stefano Curtarolo
Publisher : John Wiley & Sons
Page : 304 pages
File Size : 44,7 Mb
Release : 2019-12-04
Category : Technology & Engineering
ISBN : 9783527341214

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Materials Informatics by Olexandr Isayev,Alexander Tropsha,Stefano Curtarolo Pdf

Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.

Author : June Gunn Lee
Publisher : CRC Press
Page : 365 pages
File Size : 54,5 Mb
Release : 2016-11-25
Category : Science
ISBN : 9781498749756

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Computational Materials Science by June Gunn Lee Pdf

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Author : Yuan Cheng,Tian Wang,Gang Zhang
Publisher : Springer Nature
Page : 231 pages
File Size : 45,6 Mb
Release : 2021-03-26
Category : Technology & Engineering
ISBN : 9783030683108

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Artificial Intelligence for Materials Science by Yuan Cheng,Tian Wang,Gang Zhang Pdf

Machine learning methods have lowered the cost of exploring new structures of unknown compounds, and can be used to predict reasonable expectations and subsequently validated by experimental results. As new insights and several elaborative tools have been developed for materials science and engineering in recent years, it is an appropriate time to present a book covering recent progress in this field. Searchable and interactive databases can promote research on emerging materials. Recently, databases containing a large number of high-quality materials properties for new advanced materials discovery have been developed. These approaches are set to make a significant impact on human life and, with numerous commercial developments emerging, will become a major academic topic in the coming years. This authoritative and comprehensive book will be of interest to both existing researchers in this field as well as others in the materials science community who wish to take advantage of these powerful techniques. The book offers a global spread of authors, from USA, Canada, UK, Japan, France, Russia, China and Singapore, who are all world recognized experts in their separate areas. With content relevant to both academic and commercial points of view, and offering an accessible overview of recent progress and potential future directions, the book will interest graduate students, postgraduate researchers, and consultants and industrial engineers.

Author : Krishna Rajan
Publisher : Butterworth-Heinemann
Page : 542 pages
File Size : 55,5 Mb
Release : 2013-07-10
Category : Technology & Engineering
ISBN : 9780123946140

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Informatics for Materials Science and Engineering by Krishna Rajan Pdf

Materials informatics: a ‘hot topic’ area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis. The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche"—and the resulting complex, multi-factor analyses required to understand it—means that interest, investment, and research are revisiting informatics approaches as a solution. This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science. This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field. Identifies and analyzes interdisciplinary strategies (including combinatorial and high throughput approaches) that accelerate materials development cycle times and reduces associated costs Mathematical and computational analysis aids formulation of new structure-property correlations among large, heterogeneous, and distributed data sets Practical examples, computational tools, and software analysis benefits rapid identification of critical data and analysis of theoretical needs for future problems