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.

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.

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.

All technologies depend on the availability of suitable materials. The progress of civilisation is often measured by the materials people have used, from the stone age to the silicon age. Engineers exploit the relationships between the structure, properties and manufacturing methods of a material to optimise their design and production for particular applications. Scientists seek to understand and predict those relationships. This short book sets out fundamental concepts that underpin the science of materials and emphasizes their relevance to mainstream chemistry, physics and biology. These include the thermodynamic stability of materials in various environments, quantum behaviour governing all matter, and active matter. Others include defects as the agents of change in crystalline materials, materials at the nanoscale, the emergence of new science at increasing length scales in materials, and man-made materials with properties determined by their structure rather than their chemistry. The book provides a unique insight into the essence of materials science at a level suitable for pre-university students and undergraduates of materials science. It will also be suitable for graduates in other subjects contemplating postgraduate study in materials science. Professional materials scientists will also find it stimulating and occasionally provocative.

This book describes semiconductors from a materials science perspective rather than from condensed matter physics or electrical engineering viewpoints. It includes discussion of current approaches to organic materials for electronic devices. It further describes the fundamental aspects of thin film nucleation and growth, and the most common physical and chemical vapor deposition techniques. Examples of the application of the concepts in each chapter to specific problems or situations are included, along with recommended readings and homework problems.

This fifth edition of a successful textbook continues to provide students with an introduction to the basic principles of materials science over a broad range of topics. The authors have revised and updated this edition to include many new applications and recently developed materials. The book is presented in three parts. The first section discusses the physics, chemistry, and internal structure of materials. The second part examines the mechanical properties of materials and their application in engineering situations. The final section presents the electromagnetic properties of materials and their application. Each chapter begins with an outline of the relevance of its topics and ends with problems that require an understanding of the theory and some reasoning ability to resolve. These are followed by self-assessment questions, which test students' understanding of the principles of materials science and are designed to quickly cover the subject area of the chapter. This edition of Materials Science for Engineers includes an expanded treatment of many materials, particulary polymers, foams, composites and functional materials. Of the latter, superconductors and magnetics have received greater coverage to account for the considerable development in these fields in recent years. New sections on liquid crystals, superalloys, and organic semiconductors have also been added to provide a comprehensive overview of the field of materials science.

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