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Kinetic Monte Carlo Simulation Of Binary Alloys
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Book Synopsis Kinetic Monte Carlo Simulation of Binary Alloys by : Timothy Marshall
Download or read book Kinetic Monte Carlo Simulation of Binary Alloys written by Timothy Marshall and published by . This book was released on 2018 with total page 44 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many tools to simulate physical phenomena. Generally, the simulation technique is defined by the size of the simulation area. Two well known techniques for simulating atom dynamics are kinetic Monte Carlo (kMC) and molecular dynamics (MD). In this work we simulate physical vapor deposition of binary metallic systems using the kMC technique. A sufficient quantity of atoms are deposited so that morphological features can be observed. Where kMC has fallen short we have used MD to supplement our results.
Book Synopsis Disorder and Nanopatterning in Ordered Binary Alloys: in Situ Ion Irradiation and Kinetic Monte Carlo Simulation by : Calvin R. Lear
Download or read book Disorder and Nanopatterning in Ordered Binary Alloys: in Situ Ion Irradiation and Kinetic Monte Carlo Simulation written by Calvin R. Lear and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Kinetic Monte Carlo Modeling of Precipitation Processes in Binary Alloys by : Mattias Slabanja
Download or read book Kinetic Monte Carlo Modeling of Precipitation Processes in Binary Alloys written by Mattias Slabanja and published by . This book was released on 2004 with total page 27 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Monte Carlo Simulations of Order-disorder in Binary Alloys by : M. F. Scott
Download or read book Monte Carlo Simulations of Order-disorder in Binary Alloys written by M. F. Scott and published by . This book was released on 1987 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis First-principles-based Kinetic Monte Carlo Studies of Diffusion of Hydrogen in Ni-Al and Ni-Fe Binary Alloys by :
Download or read book First-principles-based Kinetic Monte Carlo Studies of Diffusion of Hydrogen in Ni-Al and Ni-Fe Binary Alloys written by and published by . This book was released on 2015 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt: The diffusion of dilute hydrogen in fcc Ni-Al and Ni-Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni-Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni-Fe and Ni-Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.
Book Synopsis First-principles-based Kinetic Monte Carlo Studies of Diffusion of Hydrogen in Ni{u2013}Al and Ni{u2013}Fe Binary Alloys by :
Download or read book First-principles-based Kinetic Monte Carlo Studies of Diffusion of Hydrogen in Ni{u2013}Al and Ni{u2013}Fe Binary Alloys written by and published by . This book was released on 2015 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt: The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element. Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.
Book Synopsis Disordered Alloys by : Werner Schweika
Download or read book Disordered Alloys written by Werner Schweika and published by Springer Science & Business Media. This book was released on 1998 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: This monograph reviews the subject of structural disorder in alloys and describes how structural information can be exploited to build sound theoretical descriptions in terms of modified Ising models. Scattering with thermal neutrons and x-rays prove to be complementary approaches to measure the weak diffuse scattering which provides detailed information about the disorder. The authors show how Monte Carlo methods are applied to determine the most realistic effective interactions among the alloying atoms. These results can be used as a benchmark for modern electronic structure calculations. Of more general interest, the limitations of scattering experiments in a determination of an interaction model, and thus also of the structure itself are discussed. Finally, simulations exhibit not only near-surface disordering due to frustration effects but also new possible surface - induced ordering phenomena. Accurate Monte Carlo simulations are used to test existing theories of wetting.
Book Synopsis A New Class of Accelerated Kinetic Monte Carlo Algorithms by :
Download or read book A New Class of Accelerated Kinetic Monte Carlo Algorithms written by and published by . This book was released on 2011 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetic (aka dynamic) Monte Carlo (KMC) is a powerful method for numerical simulations of time dependent evolution applied in a wide range of contexts including biology, chemistry, physics, nuclear sciences, financial engineering, etc. Generally, in a KMC the time evolution takes place one event at a time, where the sequence of events and the time intervals between them are selected (or sampled) using random numbers. While details of the method implementation vary depending on the model and context, there exist certain common issues that limit KMC applicability in almost all applications. Among such is the notorious 'flicker problem' where the same states of the systems are repeatedly visited but otherwise no essential evolution is observed. In its simplest form the flicker problem arises when two states are connected to each other by transitions whose rates far exceed the rates of all other transitions out of the same two states. In such cases, the model will endlessly hop between the two states otherwise producing no meaningful evolution. In most situation of practical interest, the trapping cluster includes more than two states making the flicker somewhat more difficult to detect and to deal with. Several methods have been proposed to overcome or mitigate the flicker problem, exactly [1-3] or approximately [4,5]. Of the exact methods, the one proposed by Novotny [1] is perhaps most relevant to our research. Novotny formulates the problem of escaping from a trapping cluster as a Markov system with absorbing states. Given an initial state inside the cluster, it is in principle possible to solve the Master Equation for the time dependent probabilities to find the walker in a given state (transient or absorbing) of the cluster at any time in the future. Novotny then proceeds to demonstrate implementation of his general method to trapping clusters containing the initial state plus one or two transient states and all of their absorbing states. Similar methods have been subsequently proposed in [refs] but applied in a different context. The most serious deficiency of the earlier methods is that size of the trapping cluster size is fixed and often too small to bring substantial simulation speedup. Furthermore, the overhead associated with solving for the probability distribution on the trapping cluster sometimes makes such simulations less efficient than the standard KMC. Here we report on a general and exact accelerated kinetic Monte Carlo algorithm generally applicable to arbitrary Markov models1. Two different implementations are attempted both based on incremental expansion of trapping sub-set of Markov states: (1) numerical solution of the Master Equation with absorbing states and (2) incremental graph reduction followed by randomization. Of the two implementations, the 2nd one performs better allowing, for the first time, to overcome trapping basins spanning several million Markov states. The new method is used for simulations of anomalous diffusion on a 2D substrate and of the kinetics of diffusive 1st order phase transformations in binary alloys. Depending on temperature and (alloy) super-saturation conditions, speedups of 3 to 7 orders of magnitude are demonstrated, with no compromise of simulation accuracy.
Book Synopsis Monte Carlo Studies in Binary Alloys by : Andrew Frank Dale
Download or read book Monte Carlo Studies in Binary Alloys written by Andrew Frank Dale and published by . This book was released on 1987 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2015 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: This revised fourth edition provides an introduction to computer simulations in physics, cutting-edge algorithms, essential techniques, and petascale computing.
Book Synopsis Simulation of Atomic Diffusion in the Fcc NiAl System by :
Download or read book Simulation of Atomic Diffusion in the Fcc NiAl System written by and published by . This book was released on 2015 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David Landau and published by Cambridge University Press. This book was released on 2021-07-29 with total page 583 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. The 5th edition contains extensive new material describing numerous powerful algorithms and methods that represent recent developments in the field. New topics such as active matter and machine learning are also introduced. Throughout, there are many applications, examples, recipes, case studies, and exercises to help the reader fully comprehend the material. This book is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
Book Synopsis Monte Carlo Study of the Phase Diagrams of Binary Alloys with Face-Centered Cubic Lattice Structure by : K. Binder
Download or read book Monte Carlo Study of the Phase Diagrams of Binary Alloys with Face-Centered Cubic Lattice Structure written by K. Binder and published by . This book was released on 1982 with total page 42 pages. Available in PDF, EPUB and Kindle. Book excerpt: The authors describe the results of Monte Carlo computations of the coherent phase diagram (in the temperature-composition plane) of ordering binary alloys on a face-centered cubic lattice. Results on long- and short-range order parameters as well as ordering energies are also given. They consider the system with nearest neighbor interaction in the grand-canonical ensemble (equivalent to an Ising antiferromagnet in a magnetic field) as well as in the canonical ensemble (fixed composition. Results with next-nearest neighbor interaction are also given, and for both models a comparison with other available predictions is made, particularly with the cluster-variation method. While the latter is found to be quite accurate at stoichiometric composition, it appears to do less well in the more general case. The tetrahedral approximation of the cluster variation method predicts a topology of the phase diagram, in the case of nearest-neighbor interaction different from the computer simulations. Some consequences for the interpretation of the behavior of copper-gold alloys are indicated. (Author).
Download or read book Nanoalloys written by Damien Alloyeau and published by Springer Science & Business Media. This book was released on 2012-07-13 with total page 415 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bimetallic nanoparticles, also called nanoalloys, are at the heart of nanoscience because of their ability to tune together composition and size for specific purposes. By approaching both their physical and chemical properties, Nanoalloys: Synthesis, Structure & Properties provides a comprehensive reference to this research field in nanoscience by addressing the subject from both experimental and theoretical points of view, providing chapters across three main topics: Growth and structural properties Thermodynamics and electronic structure of nanoalloys Magnetic, optic and catalytic properties The growth and elaboration processes which are the necessary and crucial part of any experimental approach are detailed in the first chapter. Three chapters are focused on the widely used characterization techniques sensitive to both the structural arrangements and chemistry of nanoalloys. The electronic structure of nanoalloys is described as a guide of useful concepts and theoretical tools. Chapters covering thermodynamics begin with bulk alloys, going to nanoalloys via surfaces in order to describe chemical order/disorder, segregation and phase transitions in reduced dimension. Finally, the optical, magnetic and catalytic properties are discussed by focusing on nanoparticles formed with one element to track the modifications which occur when forming nanoalloys. The range and detail of Nanoalloys: Synthesis, Structure & Properties makes it an ideal resource for postgraduates and researchers working in the field of nanoscience looking to expand and support their knowledge of nanoalloys.
Book Synopsis Monte Carlo Methods in Statistical Physics by : M. E. J. Newman
Download or read book Monte Carlo Methods in Statistical Physics written by M. E. J. Newman and published by Clarendon Press. This book was released on 1999-02-11 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the use of Monte Carlo computer simulation methods suitable for beginning graduate students and beyond. It is suitable for a course text for physics or chemistry departments or for self-teaching.
Download or read book Alloy Physics written by Wolfgang Pfeiler and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 1003 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Comprehensive Nuclear Materials by :
Download or read book Comprehensive Nuclear Materials written by and published by Elsevier. This book was released on 2020-07-22 with total page 4871 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
