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Modelling Of Crack Dislocation Interactions Using The Learn On The Fly Multiscale Molecular Dynamics Technique
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Book Synopsis Modelling of Crack-dislocation Interactions Using the 'learn on the Fly' Multiscale Molecular Dynamics Technique by : Chiara Gattinoni
Download or read book Modelling of Crack-dislocation Interactions Using the 'learn on the Fly' Multiscale Molecular Dynamics Technique written by Chiara Gattinoni and published by . This book was released on 2010 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interaction between fractures and mobile dislocations in ductile materials has been extensively studied and its importance to crack dynamics is well established. However, the presence of such defects in brittle crack propagation is not less important. In fact, the coupling between the stress fields of a crack and of the dislocations induces changes in the lattice trapping and deflections on the crack propagation path, as predicted by continuum mechanics results and as shown by recent experiments. In this thesis, I describe a multi-scale atomistic approach to this issue by the modelling of a silicon system containing a fracture propagating on the (110) plane and a 90° partial static dislocation having the core aligned parallel to the crack front. Geometry optimisation and finite-temperature molecular dynamics simulations are performed on the system by means of the 'Learn on the Fly' hybrid atomistic technique. Within this hybrid formalism, a quantum-mechanical treatment of the chemically complex crack tip and dislocation core regions are seamlessly coupled to a simpler classical description of the long-range elastic field in the surrounding silicon crystal. The results of the simulations predict deflections of the straight crack propagation path, however the pattern of the deflections is different according to the relative position between the crack and the dislocation. Also marked repercussions on the lattice trapping as the dislocation is introduced in the material are detected from the simulations.
Book Synopsis Multiscale Modelling of Plasticity and Fracture by Means of Dislocation Mechanics by : Peter Gumbsch
Download or read book Multiscale Modelling of Plasticity and Fracture by Means of Dislocation Mechanics written by Peter Gumbsch and published by Springer Science & Business Media. This book was released on 2011-01-30 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest state of simulation techniques to model plasticity and fracture in crystalline materials on the nano- and microscale is presented. Discrete dislocation mechanics and the neighbouring fields molecular dynamics and crystal plasticity are central parts. The physical phenomena, the theoretical basics, their mathematical description and the simulation techniques are introduced and important problems from the formation of dislocation structures to fatigue and fracture from the nano- to microscale as well as it’s impact on the macro behaviour are considered.
Book Synopsis Atomistic Simulation of Dislocation Motion and Interaction with Crack Tips and Voids by : Erik Bitzek
Download or read book Atomistic Simulation of Dislocation Motion and Interaction with Crack Tips and Voids written by Erik Bitzek and published by . This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry, Volume 27 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 27 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2010-09-23 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Practical Aspects of Computational Chemistry by : Jerzy Leszczynski
Download or read book Practical Aspects of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2009-10-03 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.
Book Synopsis Crystal Plasticity Finite Element Methods by : Franz Roters
Download or read book Crystal Plasticity Finite Element Methods written by Franz Roters and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.
Book Synopsis Dynamical Theory of Crystal Lattices by : Max Born
Download or read book Dynamical Theory of Crystal Lattices written by Max Born and published by . This book was released on 1956 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics by : Bruce J Berne
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Book Synopsis Principles of Multiscale Modeling by : Weinan E
Download or read book Principles of Multiscale Modeling written by Weinan E and published by Cambridge University Press. This book was released on 2011-07-07 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: A systematic discussion of the fundamental principles, written by a leading contributor to the field.
Book Synopsis Mesoscale Models by : Sinisa Mesarovic
Download or read book Mesoscale Models written by Sinisa Mesarovic and published by Springer. This book was released on 2018-11-19 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book helps to answer the following questions: How far have the understanding and mesoscale modeling advanced in recent decades, what are the key open questions that require further research and what are the mathematical and physical requirements for a mesoscale model intended to provide either insight or a predictive engineering tool? It is addressed to young researchers including doctoral students, postdocs and early career faculty,
Book Synopsis Microdynamics Simulation by : Paul Bons
Download or read book Microdynamics Simulation written by Paul Bons and published by Springer Science & Business Media. This book was released on 2007-11-21 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: A complete starting package for students and researchers of the earth science community interested in numerical modeling of microstructures. This excellent book deals with the numerical simulation of such microstructures in rocks. It starts with an introduction to existing methods and techniques for optical and electron microscopic analysis. The main part of the book contains examples of numerical modeling of processes and microstructures in rocks, using the software package "ELLE".
Book Synopsis Trends in Computational Nanomechanics by : Traian Dumitrica
Download or read book Trends in Computational Nanomechanics written by Traian Dumitrica and published by Springer Science & Business Media. This book was released on 2010-03-14 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.
Book Synopsis Opportunities in Protection Materials Science and Technology for Future Army Applications by : National Research Council
Download or read book Opportunities in Protection Materials Science and Technology for Future Army Applications written by National Research Council and published by National Academies Press. This book was released on 2011-08-27 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: Armor plays a significant role in the protection of warriors. During the course of history, the introduction of new materials and improvements in the materials already used to construct armor has led to better protection and a reduction in the weight of the armor. But even with such advances in materials, the weight of the armor required to manage threats of ever-increasing destructive capability presents a huge challenge. Opportunities in Protection Materials Science and Technology for Future Army Applications explores the current theoretical and experimental understanding of the key issues surrounding protection materials, identifies the major challenges and technical gaps for developing the future generation of lightweight protection materials, and recommends a path forward for their development. It examines multiscale shockwave energy transfer mechanisms and experimental approaches for their characterization over short timescales, as well as multiscale modeling techniques to predict mechanisms for dissipating energy. The report also considers exemplary threats and design philosophy for the three key applications of armor systems: (1) personnel protection, including body armor and helmets, (2) vehicle armor, and (3) transparent armor. Opportunities in Protection Materials Science and Technology for Future Army Applications recommends that the Department of Defense (DoD) establish a defense initiative for protection materials by design (PMD), with associated funding lines for basic and applied research. The PMD initiative should include a combination of computational, experimental, and materials testing, characterization, and processing research conducted by government, industry, and academia.
Book Synopsis Modeling Materials by : Ellad B. Tadmor
Download or read book Modeling Materials written by Ellad B. Tadmor and published by Cambridge University Press. This book was released on 2011-11-24 with total page 789 pages. Available in PDF, EPUB and Kindle. Book excerpt: Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.
Book Synopsis Strengthening Mechanisms in Crystal Plasticity by : Ali Argon
Download or read book Strengthening Mechanisms in Crystal Plasticity written by Ali Argon and published by Oxford University Press on Demand. This book was released on 2008 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: Technologically important metals and alloys have been strengthened throughout history by empirical means. The scientific bases of the central mechanisms of such forms of strengthening, developed over the past several decades are presented here through mechanistic models and associated experimental results.
Book Synopsis Atomistic Modeling of Materials Failure by : Markus J. Buehler
Download or read book Atomistic Modeling of Materials Failure written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2008-08-07 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Download or read book Multiscale Methods written by Jacob Fish and published by Oxford University Press. This book was released on 2010 with total page 631 pages. Available in PDF, EPUB and Kindle. Book excerpt: Small scale features and processes occurring at nanometer and femtosecond scales have a profound impact on what happens at a larger scale and over an extensive period of time. The primary objective of this volume is to reflect the state-of-the-art in multiscale mathematics, modeling, and simulations and to address the following barriers: What is the information that needs to be transferred from one model or scale to another and what physical principles must be satisfied during thetransfer of information? What are the optimal ways to achieve such transfer of information? How can variability of physical parameters at multiple scales be quantified and how can it be accounted for to ensure design robustness?The multiscale approaches in space and time presented in this volume are grouped into two main categories: information-passing and concurrent. In the concurrent approaches various scales are simultaneously resolved, whereas in the information-passing methods the fine scale is modeled and its gross response is infused into the continuum scale. The issue of reliability of multiscale modeling and simulation tools which focus on a hierarchy of multiscale models and an a posteriori model of errorestimation including uncertainty quantification, is discussed in several chapters. Component software that can be effectively combined to address a wide range of multiscale simulations is also described. Applications range from advanced materials to nanoelectromechanical systems (NEMS), biologicalsystems, and nanoporous catalysts where physical phenomena operates across 12 orders of magnitude in time scales and 10 orders of magnitude in spatial scales.This volume is a valuable reference book for scientists, engineers and graduate students practicing in traditional engineering and science disciplines as well as in emerging fields of nanotechnology, biotechnology, microelectronics and energy.
