Computational Materials Engineering

✏Book Title : Integrated Computational Materials Engineering ICME for Metals
✏Author : Mark F. Horstemeyer
✏Publisher : John Wiley & Sons
✏Release Date : 2018-03-13
✏Pages : 688
✏ISBN : 9781119018360
✏Available Language : English, Spanish, And French

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✏Integrated Computational Materials Engineering ICME for Metals Book Summary : FOCUSES ENTIRELY ON DEMYSTIFYING THE FIELD AND SUBJECT OF ICME AND PROVIDES STEP-BY-STEP GUIDANCE ON ITS INDUSTRIAL APPLICATION VIA CASE STUDIES This highly-anticipated follow-up to Mark F. Horstemeyer's pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom—Integrated Computational Materials Engineering (ICME) for Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) for Metals: Concepts and Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more. Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys Demonstrates several practical engineering problems to encourage industry to employ ICME ideas Introduces a new simulation-based design paradigm Provides web access to microstructure-sensitive models and experimental database Integrated Computational Materials Engineering (ICME) for Metals: Concepts and Case Studies is a must-have book for senior level undergraduates, first-year graduate level students, and industry researchers aiming to comprehend and employ ICME in the design and development of new materials.

✏Book Title : Computational Materials Engineering
✏Author : Koenraad George Frans Janssens
✏Publisher : Academic Press
✏Release Date : 2010-07-26
✏Pages : 360
✏ISBN : 0080555497
✏Available Language : English, Spanish, And French

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✏Computational Materials Engineering Book Summary : 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

✏Book Title : Integrated Computational Materials Engineering
✏Author : National Research Council
✏Publisher : National Academies Press
✏Release Date : 2008-09-24
✏Pages : 152
✏ISBN : 0309178215
✏Available Language : English, Spanish, And French

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✏Integrated Computational Materials Engineering Book Summary : Integrated computational materials engineering (ICME) is an emerging discipline that can accelerate materials development and unify design and manufacturing. Developing ICME is a grand challenge that could provide significant economic benefit. To help develop a strategy for development of this new technology area, DOE and DoD asked the NRC to explore its benefits and promises, including the benefits of a comprehensive ICME capability; to establish a strategy for development and maintenance of an ICME infrastructure, and to make recommendations about how best to meet these opportunities. This book provides a vision for ICME, a review of case studies and lessons learned, an analysis of technological barriers, and an evaluation of ways to overcome cultural and organizational challenges to develop the discipline.

✏Book Title : Integrated Computational Materials Engineering ICME
✏Author : Somnath Ghosh
✏Publisher : Springer Nature
✏Release Date : 2020-03-20
✏Pages : 405
✏ISBN : 9783030405625
✏Available Language : English, Spanish, And French

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✏Integrated Computational Materials Engineering ICME Book Summary : ​This book introduces research advances in Integrated Computational Materials Engineering (ICME) that have taken place under the aegis of the AFOSR/AFRL sponsored Center of Excellence on Integrated Materials Modeling (CEIMM) at Johns Hopkins University. Its author team consists of leading researchers in ICME from prominent academic institutions and the Air Force Research Laboratory. The book examines state-of-the-art advances in physics-based, multi-scale, computational-experimental methods and models for structural materials like polymer-matrix composites and metallic alloys. The book emphasizes Ni-based superalloys and epoxy matrix carbon-fiber composites and encompasses atomistic scales, meso-scales of coarse-grained models and discrete dislocations, and micro-scales of poly-phase and polycrystalline microstructures. Other critical phenomena investigated include the relationship between microstructural morphology, crystallography, and mechanisms to the material response at different scales; methods of identifying representative volume elements using microstructure and material characterization, and robust deterministic and probabilistic modeling of deformation and damage. Encompassing a slate of topics that enable readers to comprehend and approach ICME-related issues involved in predicting material performance and failure, the book is ideal for mechanical, civil, and aerospace engineers, and materials scientists, in in academic, government, and industrial laboratories.

✏Book Title : Computational Materials Engineering
✏Author : Maciej Pietrzyk
✏Publisher : Butterworth-Heinemann
✏Release Date : 2015-07-14
✏Pages : 376
✏ISBN : 9780124167247
✏Available Language : English, Spanish, And French

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✏Computational Materials Engineering Book Summary : Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the phenomena occurring in materials in lower dimensional scales. The book then delves into the various methods that have been developed to deal with problems, including long computing times, lack of proof of the uniqueness of the solution, difficulties with convergence of numerical procedures, local minima in the objective function, and ill-posed problems. It then concludes with suggestions on how to improve accuracy and efficiency in computational materials modeling, and a best practices guide for selecting the best model for a particular application. Presents the numerical approaches for high-accuracy calculations Provides researchers with essential information on the methods capable of exact representation of microstructure morphology Helpful to those working on model classification, computing costs, heterogeneous hardware, modeling efficiency, numerical algorithms, metamodeling, sensitivity analysis, inverse method, clusters, heterogeneous architectures, grid environments, finite element, flow stress, internal variable method, microstructure evolution, and more Discusses several techniques to overcome modeling and simulation limitations, including distributed computing methods, (hyper) reduced-order-modeling techniques, regularization, statistical representation of material microstructure, and the Gaussian process Covers both software and hardware capabilities in the area of improved computer efficiency and reduction of computing time

✏Book Title : Integrated Computational Materials Engineering ICME for Metals
✏Author : Mark F. Horstemeyer
✏Publisher : John Wiley & Sons
✏Release Date : 2012-06-07
✏Pages : 456
✏ISBN : 9781118342657
✏Available Language : English, Spanish, And French

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✏Integrated Computational Materials Engineering ICME for Metals Book Summary : State-of-the-technology tools for designing, optimizing, and manufacturing new materials Integrated computational materials engineering (ICME) uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. Increasingly, ICME is the preferred paradigm for design, development, and manufacturing of structural products. Written by one of the world's leading ICME experts, this text delivers a comprehensive, practical introduction to the field, guiding readers through multiscale materials processing modeling and simulation with easy-to-follow explanations and examples. Following an introductory chapter exploring the core concepts and the various disciplines that have contributed to the development of ICME, the text covers the following important topics with their associated length scale bridging methodologies: Macroscale continuum internal state variable plasticity and damage theory and multistage fatigue Mesoscale analysis: continuum theory methods with discrete features and methods Discrete dislocation dynamics simulations Atomistic modeling methods Electronics structures calculations Next, the author provides three chapters dedicated to detailed case studies, including "From Atoms to Autos: A Redesign of a Cadillac Control Arm," that show how the principles and methods of ICME work in practice. The final chapter examines the future of ICME, forecasting the development of new materials and engineering structures with the help of a cyberinfrastructure that has been recently established. Integrated Computational Materials Engineering (ICME) for Metals is recommended for both students and professionals in engineering and materials science, providing them with new state-of-the-technology tools for selecting, designing, optimizing, and manufacturing new materials. Instructors who adopt this text for coursework can take advantage of PowerPoint lecture notes, a questions and solutions manual, and tutorials to guide students through the models and codes discussed in the text.

✏Book Title : Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering ICME
✏Author : Mei Li
✏Publisher : Springer
✏Release Date : 2016-12-19
✏Pages : 303
✏ISBN : 9783319481944
✏Available Language : English, Spanish, And French

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✏Proceedings of the 2nd World Congress on Integrated Computational Materials Engineering ICME Book Summary : This book represents a collection of papers presented at the 2nd World Congress on Integrated Computational Materials Engineering (ICME), a specialty conference organized by The Minerals, Metals & Materials Society (TMS).

✏Book Title : Integrative Computational Materials Engineering
✏Author : Georg J. Schmitz
✏Publisher : John Wiley & Sons
✏Release Date : 2012-05-21
✏Pages : 344
✏ISBN : 9783527330812
✏Available Language : English, Spanish, And French

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✏Integrative Computational Materials Engineering Book Summary : Presenting the results of an ambitious project, this book summarizes the efforts towards an open, web-based modular and extendable simulation platform for materials engineering that allows simulations bridging several length scales. In so doing, it covers processes along the entire value chain and even describes such different classes of materials as metallic alloys and polymers. It comprehensively describes all structural ideas, the underlying concepts, standard specifications, the verification results obtained for different test cases and additionally how to utilize the platform as a user and how to join it as a provider. A resource for researchers, users and simulation software providers alike, the monograph provides an overview of the current status, serves as a generic manual for prospective users, and offers insights into the inner modular structure of the simulation platform.

✏Book Title : Integrated Computational Materials Engineering ICME
✏Author :
✏Publisher :
✏Release Date : 2013
✏Pages : 123
✏ISBN : OCLC:1075314290
✏Available Language : English, Spanish, And French

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✏Integrated Computational Materials Engineering ICME Book Summary :

✏Book Title : Proceedings of the 4th World Congress on Integrated Computational Materials Engineering ICME 2017
✏Author : Paul Mason
✏Publisher : Springer
✏Release Date : 2017-04-27
✏Pages : 381
✏ISBN : 9783319578644
✏Available Language : English, Spanish, And French

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✏Proceedings of the 4th World Congress on Integrated Computational Materials Engineering ICME 2017 Book Summary : This book represents a collection of papers presented at the 4th World Congress on Integrated Computational Materials Engineering (ICME 2017), a specialty conference organized by The Minerals, Metals & Materials Society (TMS). The contributions offer topics relevant to the global advancement of ICME as an engineering discipline. Topics covered include the following:ICME Success Stories and ApplicationsVerification, Validation, Uncertainty Quantification Issues and Gap AnalysisIntegration Framework and UsageAdditive ManufacturingPhase Field ModelingMicrostructure EvolutionICME Design Tools and ApplicationMechanical Performance Using Multi-Scale Modeling

✏Book Title : Exam Prep for Integrated Computational Materials
✏Author :
✏Publisher :
✏Release Date :
✏Pages :
✏ISBN :
✏Available Language : English, Spanish, And French

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✏Exam Prep for Integrated Computational Materials Book Summary :

✏Book Title : Proceedings of the 1st World Congress on Integrated Computational Materials Engineering ICME
✏Author : The Minerals, Metals & Materials Society (TMS)
✏Publisher : John Wiley & Sons
✏Release Date : 2011-06-15
✏Pages : 275
✏ISBN : 9781118147719
✏Available Language : English, Spanish, And French

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✏Proceedings of the 1st World Congress on Integrated Computational Materials Engineering ICME Book Summary : In its most advanced form, Integrated Computational Materials Engineering (ICME) holistically integrates manufacturing simulation, advanced materials models and component performance analysis. This volume contains thirty-five papers presented at the 1st World Congress on Integrated Computational Materials Engineering. Modeling processing-microstructure relationships, modeling microstructure-property relationships, and the role of ICME in graduate and undergraduate education are discussed. Ideal as a primary text for engineering students, this book motivates a wider understanding of the advantages and limitations offered by the various computational (and coordinated experimental) tools of this field.

✏Book Title : Topics in Computational Materials Science
✏Author : Ching-yao Fong
✏Publisher : World Scientific
✏Release Date : 1998
✏Pages : 382
✏ISBN : 9810231490
✏Available Language : English, Spanish, And French

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✏Topics in Computational Materials Science Book Summary : This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.

✏Book Title : Computational Materials Science
✏Author : June Gunn Lee
✏Publisher : CRC Press
✏Release Date : 2016-11-25
✏Pages : 351
✏ISBN : 9781498749756
✏Available Language : English, Spanish, And French

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✏Computational Materials Science Book Summary : 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.

✏Book Title : Computational Materials Science
✏Author : Wofram Hergert
✏Publisher : Springer Science & Business Media
✏Release Date : 2004-04-29
✏Pages : 320
✏ISBN : 3540210512
✏Available Language : English, Spanish, And French

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✏Computational Materials Science Book Summary : Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.

✏Book Title : Encyclopaedia of Integrative Computational Materials Engineering
✏Author : Maciej Bogun
✏Publisher :
✏Release Date : 2015
✏Pages :
✏ISBN : 1781546339
✏Available Language : English, Spanish, And French

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✏Encyclopaedia of Integrative Computational Materials Engineering Book Summary :

✏Book Title : Introduction to Computational Materials Science
✏Author : Richard LeSar
✏Publisher : Cambridge University Press
✏Release Date : 2013-03-28
✏Pages : 414
✏ISBN : 9780521845878
✏Available Language : English, Spanish, And French

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✏Introduction to Computational Materials Science Book Summary : Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. 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. Modeling 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.

✏Book Title : Continuum Scale Simulation of Engineering Materials
✏Author : Dierk Raabe
✏Publisher : John Wiley & Sons
✏Release Date : 2006-03-06
✏Pages : 885
✏ISBN : 9783527604210
✏Available Language : English, Spanish, And French

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✏Continuum Scale Simulation of Engineering Materials Book Summary : This book fills a gap by presenting our current knowledge and understanding of continuum-based concepts behind computational methods used for microstructure and process simulation of engineering materials above the atomic scale. The volume provides an excellent overview on the different methods, comparing the different methods in terms of their respective particular weaknesses and advantages. This trains readers to identify appropriate approaches to the new challenges that emerge every day in this exciting domain. Divided into three main parts, the first is a basic overview covering fundamental key methods in the field of continuum scale materials simulation. The second one then goes on to look at applications of these methods to the prediction of microstructures, dealing with explicit simulation examples, while the third part discusses example applications in the field of process simulation. By presenting a spectrum of different computational approaches to materials, the book aims to initiate the development of corresponding virtual laboratories in the industry in which these methods are exploited. As such, it addresses graduates and undergraduates, lecturers, materials scientists and engineers, physicists, biologists, chemists, mathematicians, and mechanical engineers.

✏Book Title : Computational Approaches to Materials Design Theoretical and Practical Aspects
✏Author : Datta, Shubhabrata
✏Publisher : IGI Global
✏Release Date : 2016-06-16
✏Pages : 475
✏ISBN : 9781522502913
✏Available Language : English, Spanish, And French

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✏Computational Approaches to Materials Design Theoretical and Practical Aspects Book Summary : The development of new and superior materials is beneficial within industrial settings, as well as a topic of academic interest. By using computational modeling techniques, the probable application and performance of these materials can be easily evaluated. Computational Approaches to Materials Design: Theoretical and Practical Aspects brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Highlighting optimization tools and soft computing methods, this publication is a comprehensive collection for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in the field of materials engineering.

✏Book Title : Computational Materials Science
✏Author : Dierk Raabe
✏Publisher : Wiley-VCH
✏Release Date : 1998-10-27
✏Pages : 379
✏ISBN : UOM:39015047514164
✏Available Language : English, Spanish, And French

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✏Computational Materials Science Book Summary : Modeling and simulation play an ever increasing role in the development and optimization of materials. Computational Materials Science presents the most important approaches in this new interdisciplinary field of materials science and engineering. The reader will learn to assess which numerical method is appropriate for performing simulations at the various microstructural levels and how they can be coupled. This book addresses graduate students and professionals in materials science and engineering as well as materials-oriented physicists and mechanical engineers.

✏Book Title : Handbook of Software Solutions for ICME
✏Author : Georg J. Schmitz
✏Publisher : John Wiley & Sons
✏Release Date : 2016-12-19
✏Pages : 632
✏ISBN : 9783527339020
✏Available Language : English, Spanish, And French

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✏Handbook of Software Solutions for ICME Book Summary : As one of the results of an ambitious project, this handbook provides a well-structured directory of globally available software tools in the area of Integrated Computational Materials Engineering (ICME). The compilation covers models, software tools, and numerical methods allowing describing electronic, atomistic, and mesoscopic phenomena, which in their combination determine the microstructure and the properties of materials. It reaches out to simulations of component manufacture comprising primary shaping, forming, joining, coating, heat treatment, and machining processes. Models and tools addressing the in-service behavior like fatigue, corrosion, and eventually recycling complete the compilation. An introductory overview is provided for each of these different modelling areas highlighting the relevant phenomena and also discussing the current state for the different simulation approaches. A must-have for researchers, application engineers, and simulation software providers seeking a holistic overview about the current state of the art in a huge variety of modelling topics. This handbook equally serves as a reference manual for academic and commercial software developers and providers, for industrial users of simulation software, and for decision makers seeking to optimize their production by simulations. In view of its sound introductions into the different fields of materials physics, materials chemistry, materials engineering and materials processing it also serves as a tutorial for students in the emerging discipline of ICME, which requires a broad view on things and at least a basic education in adjacent fields.

✏Book Title : Computational Materials Science
✏Author : Kaoru Ohno
✏Publisher : Springer
✏Release Date : 2018-04-14
✏Pages : 427
✏ISBN : 9783662565421
✏Available Language : English, Spanish, And French

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✏Computational Materials Science Book Summary : This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

✏Book Title : Advances in Computational Materials Science and Engineering Methods
✏Author : Koen Janssens
✏Publisher :
✏Release Date : 2007
✏Pages : 18
✏ISBN : PSU:000061027619
✏Available Language : English, Spanish, And French

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✏Advances in Computational Materials Science and Engineering Methods Book Summary :

✏Book Title : Computational Materials System Design
✏Author : Dongwon Shin
✏Publisher : Springer
✏Release Date : 2017-11-10
✏Pages : 233
✏ISBN : 9783319682808
✏Available Language : English, Spanish, And French

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✏Computational Materials System Design Book Summary : 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.

✏Book Title : Advanced Materials Engineering and Technology II
✏Author : Mohd Mustafa Al Bakri Abdullah
✏Publisher : Trans Tech Publications Ltd
✏Release Date : 2013-12-05
✏Pages : 1194
✏ISBN : 9783038263180
✏Available Language : English, Spanish, And French

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✏Advanced Materials Engineering and Technology II Book Summary : Collection of selected, peer reviewed papers from the 2013 International Conference on Advanced Materials Engineering and Technology (ICAMET 2013), November 28-29, 2013, Bandung, Indonesia. Volume is indexed by Thomson Reuters CPCI-S (WoS). The 205 papers are grouped as follows: Chapter 1: Advanced Characterization; Chapter 2: Biomaterials; Chapter 3: Biotechnology and Life Sciences; Chapter 4: Building Materials; Chapter 5: Coatings and Surface Engineering; Chapter 6: Composites and Polymer Materials; Chapter 7: Computational Materials Science; Chapter 8: New Functional Materials; Chapter 9: Optical and Photonic Materials; Chapter 10: Optoelectronics; Chapter 11: Semi-Conductor and Micro-Electronic Materials; Chapter 12: Testing and Evaluation of Materials

✏Book Title : Computational Materials Chemistry and Biochemistry From Bold Initiatives to the Last Mile
✏Author : Sadasivan Shankar
✏Publisher : Springer
✏Release Date : 2019-10-11
✏Pages :
✏ISBN : 3030187772
✏Available Language : English, Spanish, And French

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✏Computational Materials Chemistry and Biochemistry From Bold Initiatives to the Last Mile Book Summary : This celebratory 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 lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with a forward-looking perspective piece that outlines prospects for future developments. In the course of a career now spanning more than 50 years, Goddard’s seminal contributions to the materials and chemical sciences have led to dramatic advances in a diverse range of science and engineering fields. In scientific essays and reflections, students, postdoctoral associates, collaborators and colleagues discuss the personal and scientific impacts of one of the world’s greatest materials and molecular scientists to date. Reflecting Goddard’s key contributions to theory, experimentation, and applications, the book presents his legacy in each area from conceptualization (the first mile) to developments and extensions aimed at applications, and finally 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, it is hoped that this book will inspire 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, new 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 the prediction of ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

✏Book Title : Computational Materials Science
✏Author : A.M. Ovrutsky
✏Publisher : Elsevier
✏Release Date : 2013-11-19
✏Pages : 388
✏ISBN : 9780124202078
✏Available Language : English, Spanish, And French

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✏Computational Materials Science Book Summary : 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

✏Book Title : Computational Materials Discovery
✏Author : Artem R Oganov
✏Publisher : Royal Society of Chemistry
✏Release Date : 2018-10-30
✏Pages : 456
✏ISBN : 9781788015622
✏Available Language : English, Spanish, And French

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✏Computational Materials Discovery Book Summary : 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.

✏Book Title : Computational Materials Design
✏Author : Tetsuya Saito
✏Publisher : Springer Science & Business Media
✏Release Date : 2013-04-17
✏Pages : 300
✏ISBN : 9783662039236
✏Available Language : English, Spanish, And French

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✏Computational Materials Design Book Summary : This book consists of ten chapters which outline a wide range of technologies from first-principle calculations to continuum mechanics, with applications to materials design and development. Written with a clear exposition, this book will be invaluable for engineers who want to learn about the modern technologies and techniques utilized in materials design.

✏Book Title : Applied Computational Materials Modeling
✏Author : Guillermo Bozzolo
✏Publisher : Springer Science & Business Media
✏Release Date : 2007-12-19
✏Pages : 491
✏ISBN : 9780387345659
✏Available Language : English, Spanish, And French

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✏Applied Computational Materials Modeling Book Summary : The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.