An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions
An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

Author: A.P.J. Jansen

Publisher: Springer

Published: 2012-05-31

Total Pages: 266

ISBN-13: 364229488X

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Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.

Dynamics of Crystal Surfaces and Interfaces
Dynamics of Crystal Surfaces and Interfaces

Author: P.M. Duxbury

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 248

ISBN-13: 0306470713

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This series of books, which is published at the rate of about one per year, addresses fundamental problems in materials science. The contents cover a broad range of topics from small clusters of atoms to engineering materials and involve chemistry, physics, and engineering, with length scales ranging from Ångstroms up to millimeters. The emphasis is on basic science rather than on applications. Each book focuses on a single area of current interest and brings together leading experts to give an up-to-date discussion of their work and the work of others. Each article contains enough references that the interested reader can access the relevant literature. Thanks are given to the Center for Fundamental Materials Research at Michigan State University for supporting this series. M. F. Thorpe, Series Editor E-mail: thorpe@pa. msu. edu v PREFACE th th During the period 4 -8 August 1996, a conference with the same title as this book was held in Traverse City, Michigan. That conference was organized as a sequel to an interesting and successful WEM workshop in a similar area run by Profs. Hans Bonzel and Bill Mullins in May 1995. This book contains papers presented at the Traverse City conference. The book focuses on: atomic processes, step structure and dynamics; and their effect on surface and interface structures and on the relaxation kinetics of larger leng- scale nonequilibrium morphologies.

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.

Handbook of Crystal Growth
Handbook of Crystal Growth

Author: Tatau Nishinaga

Publisher: Elsevier

Published: 2014-11-04

Total Pages: 1216

ISBN-13: 0444593764

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Volume IAHandbook of Crystal Growth, 2nd Edition (Fundamentals: Thermodynamics and Kinetics) Volume IA addresses the present status of crystal growth science, and provides scientific tools for the following volumes: Volume II (Bulk Crystal Growth) and III (Thin Film Growth and Epitaxy). Volume IA highlights thermodynamics and kinetics. After historical introduction of the crystal growth, phase equilibria, defect thermodynamics, stoichiometry, and shape of crystal and structure of melt are described. Then, the most fundamental and basic aspects of crystal growth are presented, along with the theories of nucleation and growth kinetics. In addition, the simulations of crystal growth by Monte Carlo, ab initio-based approach and colloidal assembly are thoroughly investigated. Volume IBHandbook of Crystal Growth, 2nd Edition (Fundamentals: Transport and Stability) Volume IB discusses pattern formation, a typical problem in crystal growth. In addition, an introduction to morphological stability is given and the phase-field model is explained with comparison to experiments. The field of nanocrystal growth is rapidly expanding and here the growth from vapor is presented as an example. For the advancement of life science, the crystal growth of protein and other biological molecules is indispensable and biological crystallization in nature gives many hints for their crystal growth. Another subject discussed is pharmaceutical crystal growth. To understand the crystal growth, in situ observation is extremely powerful. The observation techniques are demonstrated. Volume IA - Explores phase equilibria, defect thermodynamics of Si, stoichiometry of oxides and atomistic structure of melt and alloys - Explains basic ideas to understand crystal growth, equilibrium shape of crystal, rough-smooth transition of step and surface, nucleation and growth mechanisms - Focuses on simulation of crystal growth by classical Monte Carlo, ab-initio based quantum mechanical approach, kinetic Monte Carlo and phase field model. Controlled colloidal assembly is presented as an experimental model for crystal growth. Volume IIB - Describes morphological stability theory and phase-field model and comparison to experiments of dendritic growth - Presents nanocrystal growth in vapor as well as protein crystal growth and biological crystallization - Interprets mass production of pharmaceutical crystals to be understood as ordinary crystal growth and explains crystallization of chiral molecules - Demonstrates in situ observation of crystal growth in vapor, solution and melt on the ground and in space

A Guide to Monte Carlo Simulations in Statistical Physics
A Guide to Monte Carlo Simulations in Statistical Physics

Author: David P. Landau

Publisher: Cambridge University Press

Published: 2000-08-17

Total Pages: 402

ISBN-13: 9780521653664

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This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.

Crystal Plasticity Finite Element Methods
Crystal Plasticity Finite Element Methods

Author: Franz Roters

Publisher: John Wiley & Sons

Published: 2011-08-04

Total Pages: 188

ISBN-13: 3527642099

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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.

Monte Carlo Simulation in Statistical Physics
Monte Carlo Simulation in Statistical Physics

Author: Kurt Binder

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 201

ISBN-13: 366230273X

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When learning very formal material one comes to a stage where one thinks one has understood the material. Confronted with a "realiife" problem, the passivity of this understanding sometimes becomes painfully elear. To be able to solve the problem, ideas, methods, etc. need to be ready at hand. They must be mastered (become active knowledge) in order to employ them successfully. Starting from this idea, the leitmotif, or aim, of this book has been to elose this gap as much as possible. How can this be done? The material presented here was born out of a series of lectures at the Summer School held at Figueira da Foz (Portugal) in 1987. The series of lectures was split into two concurrent parts. In one part the "formal material" was presented. Since the background of those attending varied widely, the presentation of the formal material was kept as pedagogic as possible. In the formal part the general ideas behind the Monte Carlo method were developed. The Monte Carlo method has now found widespread appli cation in many branches of science such as physics, chemistry, and biology. Because of this, the scope of the lectures had to be narrowed down. We could not give a complete account and restricted the treatment to the ap plication of the Monte Carlo method to the physics of phase transitions. Here particular emphasis is placed on finite-size effects.

Properties Of Single Organic Molecules On Crystal Surfaces
Properties Of Single Organic Molecules On Crystal Surfaces

Author: Peter Grutter

Publisher: World Scientific

Published: 2006-05-03

Total Pages: 443

ISBN-13: 1908979992

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Within nanoscience, an emerging discipline is the study of the physics and chemistry of single molecules. Molecules may be considered as the ultimate building blocks, and are therefore interesting for the development of molecular devices and for surface functionalization. Thus, it is interesting to study their properties when adsorbed on a suitable substrate such as a solid or crystal surface, and also for their potential applications in nano- or molecular-electronics and nanosensing. Investigations have been made possible by the advent of high resolution surface imaging and characterization techniques, commonly referred to as Scanning Probe Microscopes.This book focuses on the fascinating properties of the single molecules, and the difference between single molecules and ensembles of molecules is emphasized. As the first book intended for graduate courses in the field, after each chapter, students should be able to answer the question: “What physical or chemical properties do you learn from a single molecule in this particular context?” Contributed by experts across the disciplines, the book provides useful reference material for specialized practitioners in surface science, nanoscience and nanoelectronics.

Multiscale Modeling in Epitaxial Growth
Multiscale Modeling in Epitaxial Growth

Author: Axel Voigt

Publisher: Springer Science & Business Media

Published: 2006-03-30

Total Pages: 240

ISBN-13: 3764373431

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Epitaxy is relevant for thin film growth and is a very active area of theoretical research since several years. Recently powerful numerical techniques have been used to link atomistic effects at the film's surface to its macroscopic morphology. This book also serves as an introduction into this highly active interdisciplinary field of research for applied mathematicians, theoretical physicists and computational materials scientists.

Frontiers in Surface Science and Interface Science
Frontiers in Surface Science and Interface Science

Author: C.B. Duke

Publisher: Gulf Professional Publishing

Published: 2002-05-21

Total Pages: 1076

ISBN-13: 9780444510419

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Any notion that surface science is all about semiconductors and coatings is laid to rest by this encyclopedic publication: Bioengineered interfaces in medicine, interstellar dust, DNA computation, conducting polymers, the surfaces of atomic nuclei - all are brought up to date. Frontiers in Surface and Interface Science - a milestone publication deserving a wide readership. It combines a sweeping expert survey of research today with an educated look into the future. It is a future that embraces surface phenomena on scales from the subatomic to the galactic, as well as traditional topics like semiconductor design, catalysis, and surface processing, modeling and characterization. And, great efforts have been made to express sophisticated ideas in an attractive and accessible way. Nanotechnology, surfaces for DNA computation, polymer-based electronics, soft surfaces, interstellar surface chemistry - all feature in this comprehensive collection.