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Computer Simulations of Dislocations
This book presents a broad collection of models and computational methods - from atomistic to continuum - applied to crystal dislocations. Its purpose is to help students and researchers in computational materials sciences to acquire practical knowledge of relevant simulation methods. Because their behavior spans multiple length and time scales, crystal dislocations present a common ground for an in-depth discussion of a variety of computational approaches, including their relative strengths, weaknesses and inter-connections. The details of the covered methods are presented in the form of "numerical recipes" and illustrated by case studies. A suite of simulation codes and data files is made available on the book's website to help the reader "to learn-by-doing" through solving the exercise problems offered in the book.
Topological Methods in Data Analysis and Visualization
Topology-based methods are of increasing importance in the analysis and visualization of datasets from a wide variety of scientific domains such as biology, physics, engineering, and medicine. Current challenges of topology-based techniques include the management of time-dependent data, the representation of large and complex datasets, the characterization of noise and uncertainty, the effective integration of numerical methods with robust combinatorial algorithms, etc. . The editors have brought together the most prominent and best recognized researchers in the field of topology-based data analysis and visualization for a joint discussion and scientific exchange of the latest results in the field. This book contains the best 20 peer-reviewed papers resulting from the discussions and presentations at the third workshop on "Topological Methods in Data Analysis and Visualization", held 2009 in Snowbird, Utah, US. The 2009 "TopoInVis" workshop follows the two successful workshops in 2005 (Slovakia) and 2007 (Germany).
Advances in Materials Theory and Modeling - Bridging over Multiple-Length and Time Scales:
Computer simulations of materials are rapidly moving from the level of fundamental studies into the domain of industrial research and development tools. Papers in this book provide an extensive review of advances in materials theory and modeling by addressing new frontiers for theoretical and computational research on real materials, identifying crucial areas where experimental studies have or can be complemented by theory and simulation, and establishing a blueprint for further development of multiscale methods in computational materials science. A number of algorithms for boosting the simulation of time scale of atomistic systems have been introduced but they do not quite answer the need for a solid and widely applicable method. Topics include: mechanical properties, fracture and plasticity; radiation-matter interactions; polymers and macromolecules; multiresolution and multiscale methods - microstructural evolution; new methods for materials simulation; multi-time-scale methods and applications and large-scale ab initio calculations.
Molecular Mechanisms in Materials
A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuati...
Alloy Physics
Covering the latest research in alloy physics together with the underlying basic principles, this comprehensive book provides a sound understanding of the structural changes in metals and alloys -- ranging from plastic deformation, deformation dynamics and ordering kinetics right up to atom jump processes, first principle calculations and simulation techniques. Alongside fundamental topics, such as crystal defects, phase transformations and statistical thermodynamics, the team of international authors treats such hot areas as nano-size effects, interfaces, and spintronics, as well as technical applications of modern alloys, like data storage and recording, and the possibilities offered by materials design.
Crystals, Defects and Microstructures
Examines the advances made in the field in recent years and looks at the various methods now used; ideal for graduate students and researchers.
The Physics of Deformation and Fracture of Polymers
Demonstrating through examples, this book presents a mechanism-based perspective on the broad range of deformation and fracture response of solid polymers. It draws on the results of probing experiments and considers the similar mechanical responses of amorphous metals and inorganic compounds to develop advanced methodology for generating more precise forms of modelling. This, in turn, provides a better fundamental understanding of deformation and fracture phenomena in solid polymers. Such mechanism-based constitutive response forms have far-reaching application potential in the prediction of structural responses and in tailoring special microstructures for tough behaviour. Moreover, they can guide the development of computational codes for deformation processing of polymers at any level. Applications are wide-ranging, from large strain industrial deformation texturing to production of precision micro-fluidic devices, making this book of interest to both advanced graduate students and to practising professionals.
Computer Simulations of Dislocations
The book presents a variety of methods for computer simulations of crystal defects in the form of "numerical recipes", complete with computer codes and analysis tools. By working through numerous case studies and problems, this book provides a useful starter kit for further method development in the computational materials sciences.
Monte Carlo Methods
This introduction to Monte Carlo methods seeks to identify and study the unifying elements that underlie their effective application. Initial chapters provide a short treatment of the probability and statistics needed as background, enabling those without experience in Monte Carlo techniques to apply these ideas to their research. The book focuses on two basic themes: The first is the importance of random walks as they occur both in natural stochastic systems and in their relationship to integral and differential equations. The second theme is that of variance reduction in general and importance sampling in particular as a technique for efficient use of the methods. Random walks are introduc...
Advances in Materials Theory and Modeling - Bridging Over Multiple-Length and Time Scales: Volume 677
Computer simulations of materials are rapidly moving from the level of fundamental studies into the domain of industrial research and development tools. Papers in this book provide an extensive review of advances in materials theory and modeling by addressing new frontiers for theoretical and computational research on real materials, identifying crucial areas where experimental studies have or can be complemented by theory and simulation, and establishing a blueprint for further development of multiscale methods in computational materials science. A number of algorithms for boosting the simulation of time scale of atomistic systems have been introduced but they do not quite answer the need for a solid and widely applicable method. Topics include: mechanical properties, fracture and plasticity; radiation-matter interactions; polymers and macromolecules; multiresolution and multiscale methods - microstructural evolution; new methods for materials simulation; multi-time-scale methods and applications and large-scale ab initio calculations.
