Kinetic Monte Carlo Models for Crystal Defects

Kinetic Monte Carlo Models for Crystal Defects

Author: Kyle Louis Golenbiewski

Publisher:

Published: 2016

Total Pages: 71

ISBN-13:

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Kinetic Monte Carlo algorithms have become an increasingly popular means to simulate stochastic processes since their inception in the 1960's. One area of particular interest is their use in simulations of crystal growth and evolution in which atoms are deposited on, or hop between, predefined lattice locations with rates depending on a crystal's conguration. Two such applications are heteroepitaxial thin films and grain boundary migration. Heteroepitaxial growth involves depositing one material onto another with a different lattice spacing. This misfit leads to long-range elastic stresses that affect the behavior of the film. Grain boundary migration, on the other hand, describes how the interface between oriented crystals evolves under a driving force. In ideal grain growth, migration is driven by curvature of the grain boundaries in which the boundaries move towards their center of curvature. This results in a reduction of the total grain boundary surface area of the system, and therefore the total energy of the system. We consider both applications here. Specically, we extend the analysis of an Energy Localization Approximation applied to Kinetic Monte Carlo simulations of two-dimensional film growth to a three-dimensional setting. We also propose a Kinetic Monte Carlo model for grain boundary migration in the case of arbitrarily oriented face-centered cubic crystals.


Crystals, Defects and Microstructures

Crystals, Defects and Microstructures

Author: Rob Phillips

Publisher: Cambridge University Press

Published: 2001-02-22

Total Pages: 810

ISBN-13: 9780521793575

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Examines the advances made in the field in recent years and looks at the various methods now used; ideal for graduate students and researchers.


Stochastic Dynamics of Crystal Defects

Stochastic Dynamics of Crystal Defects

Author: Thomas D Swinburne

Publisher: Springer

Published: 2015-07-13

Total Pages: 110

ISBN-13: 3319200194

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This thesis is concerned with establishing a rigorous, modern theory of the stochastic and dissipative forces on crystal defects, which remain poorly understood despite their importance in any temperature dependent micro-structural process such as the ductile to brittle transition or irradiation damage. The author first uses novel molecular dynamics simulations to parameterise an efficient, stochastic and discrete dislocation model that allows access to experimental time and length scales. Simulated trajectories are in excellent agreement with experiment. The author also applies modern methods of multiscale analysis to extract novel bounds on the transport properties of these many body systems. Despite their successes in coarse graining, existing theories are found unable to explain stochastic defect dynamics. To resolve this, the author defines crystal defects through projection operators, without any recourse to elasticity. By rigorous dimensional reduction, explicit analytical forms are derived for the stochastic forces acting on crystal defects, allowing new quantitative insight into the role of thermal fluctuations in crystal plasticity.


KINETIC MONTE CARLO SIMULATIONS OF THE EFFECTS OF 1-D DEFECT TRANSPORT ON DEFECT REACTION KINETICS AND VOID LATTICE FORMATION DURING IRRADIATION.

KINETIC MONTE CARLO SIMULATIONS OF THE EFFECTS OF 1-D DEFECT TRANSPORT ON DEFECT REACTION KINETICS AND VOID LATTICE FORMATION DURING IRRADIATION.

Author: Bachu N. Singh

Publisher:

Published: 2003

Total Pages:

ISBN-13:

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Within the last decade molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades. Also, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. In order to incorporate the migration properties of crowdion clusters into analytical rate theory models, it is necessary to describe the reaction kinetics of defects that migrate one-dimensionally with occasional changes in their Burgers vector. To meet this requirement, atomic-scale kinetic Monte Carlo (KMC) simulations have been used to study the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes, specifically to determine the sink strengths for such one-dimensionally migrating defects. The KMC experiments are used to guide the development of analytical expressions for use in reaction rate theories and especially to test their validity. Excellent agreement is found between the results of KMC experiments and the analytical expressions derived for the transition from one-dimensional to three-dimensional reaction kinetics. Furthermore, KMC simulations have been performed to investigate the significant role of crowdion clusters in the formation and stability of void lattices. The necessity for both one-dimensional migration and Burgers vectors changes for achieving a stable void lattice is demonstrated.


Computer Simulations of Dislocations

Computer Simulations of Dislocations

Author: Vasily Bulatov

Publisher: Oxford University Press

Published: 2006-11-02

Total Pages: 301

ISBN-13: 0198526148

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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 Diffusion Studies

Monte Carlo Diffusion Studies

Author: D.J. Fisher

Publisher: Trans Tech Publications Ltd

Published: 2015-02-13

Total Pages: 266

ISBN-13: 3038266507

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The Monte Carlo method, largely the brainchild of Stanislaw Ulam and first implemented by John von Neumann, depends upon the use of digital computers and is therefore very much a product of post-WW2 technological developments; even though one could argue that the Buffon’s Needle estimate was an ancestor of the technique. The probabilistic nature of the method makes it a good choice for modeling those physical phenomena which involve similarly random motions at the atomic scale; a particularly good example being that of mass diffusion. The present volume comprises a compilation of selected Monte Carlo studies of diffusion in borides, carbides, diamond, graphene, graphite, hydrides, ice, metals, oxides, semiconductors, sulfides, zeolites and other materials. General aspects of diffusion are also covered. The 516 entries cover the period from 1966 to 2014.


Handbook of Materials Modeling

Handbook of Materials Modeling

Author: Sidney Yip

Publisher: Springer Science & Business Media

Published: 2007-11-17

Total Pages: 2903

ISBN-13: 1402032862

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The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.


Annual Reviews of Computational Physics

Annual Reviews of Computational Physics

Author: Dietrich Stauffer

Publisher: World Scientific

Published: 2001

Total Pages: 340

ISBN-13: 9789812811578

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The ninth volume of Annual Reviews of Computational Physics has as a special feature a comprehensive compendium of interatomic potentials as used for materials properties. Other articles deal with simulations of magnetic nanostructures, improved Monte Carlo methods (e.g. for nucleation studies in Ising models), fluid dynamics with large mean free paths, the growing field of OC sociophysics, OCO and teaching of undergraduate computational physics (including an introduction to Java)."


Comprehensive Nuclear Materials

Comprehensive Nuclear Materials

Author:

Publisher: Elsevier

Published: 2020-07-22

Total Pages: 4871

ISBN-13: 0081028660

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Materials in a nuclear environment are exposed to extreme conditions of radiation, temperature and/or corrosion, and in many cases the combination of these makes the material behavior very different from conventional materials. This is evident for the four major technological challenges the nuclear technology domain is facing currently: (i) long-term operation of existing Generation II nuclear power plants, (ii) the design of the next generation reactors (Generation IV), (iii) the construction of the ITER fusion reactor in Cadarache (France), (iv) and the intermediate and final disposal of nuclear waste. In order to address these challenges, engineers and designers need to know the properties of a wide variety of materials under these conditions and to understand the underlying processes affecting changes in their behavior, in order to assess their performance and to determine the limits of operation. Comprehensive Nuclear Materials, Second Edition, Seven Volume Set provides broad ranging, validated summaries of all the major topics in the field of nuclear material research for fission as well as fusion reactor systems. Attention is given to the fundamental scientific aspects of nuclear materials: fuel and structural materials for fission reactors, waste materials, and materials for fusion reactors. The articles are written at a level that allows undergraduate students to understand the material, while providing active researchers with a ready reference resource of information. Most of the chapters from the first Edition have been revised and updated and a significant number of new topics are covered in completely new material. During the ten years between the two editions, the challenge for applications of nuclear materials has been significantly impacted by world events, public awareness, and technological innovation. Materials play a key role as enablers of new technologies, and we trust that this new edition of Comprehensive Nuclear Materials has captured the key recent developments. Critically reviews the major classes and functions of materials, supporting the selection, assessment, validation and engineering of materials in extreme nuclear environments Comprehensive resource for up-to-date and authoritative information which is not always available elsewhere, even in journals Provides an in-depth treatment of materials modeling and simulation, with a specific focus on nuclear issues Serves as an excellent entry point for students and researchers new to the field