Atomistic Simulations of Interfacial Defect Structures of Nanoscale Solid Oxide Electrolytes PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Atomistic Simulations of Interfacial Defect Structures of Nanoscale Solid Oxide Electrolytes PDF full book. Access full book title Atomistic Simulations of Interfacial Defect Structures of Nanoscale Solid Oxide Electrolytes by Hark Bum Lee. Download full books in PDF and EPUB format.
Author: Hark Bum Lee
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
A Hybrid Monte Carlo - Molecular Dynamics algorithm was developed to sample the equilibrium distributions of point defects near the (100) surface and two types of pure tilt grain boundaries ([sigma]5(310)/[001] and [sigma]13(510)/[001]) in nanoscale yttria-stabilized zirconia and gadolinia-doped ceria. The simulations predict the first large-scale equilibrium distributions of dopant cations and oxygen vacancies near the three types of interfaces where both kinds display considerable amounts of segregation. The results are compared with various experimental observations, which are qualitatively consistent with the theoretical predictions. The simulation results offer new findings that were not accessible by experiments such as elemental distributions on the atomic scale, the effects of pressure and doping level on dopant segregation, and the effect of defect segregation on the ionic diffusivity. The simulations also reveal the strong dependence of defect segregation on the microscopic structure of the interface. Dopant segregation is triggered by the high concentration of oxygen vacancies at the interface due to lower formation energies and elastic strain due to size misfit between host and dopant cations, but the final distribution profiles are largely determined by the interactions between point defects. The newly proposed segregation mechanism sheds light on the understanding of equilibrium defect structures in these ionic oxides.
Author: Hark Bum Lee
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
A Hybrid Monte Carlo - Molecular Dynamics algorithm was developed to sample the equilibrium distributions of point defects near the (100) surface and two types of pure tilt grain boundaries ([sigma]5(310)/[001] and [sigma]13(510)/[001]) in nanoscale yttria-stabilized zirconia and gadolinia-doped ceria. The simulations predict the first large-scale equilibrium distributions of dopant cations and oxygen vacancies near the three types of interfaces where both kinds display considerable amounts of segregation. The results are compared with various experimental observations, which are qualitatively consistent with the theoretical predictions. The simulation results offer new findings that were not accessible by experiments such as elemental distributions on the atomic scale, the effects of pressure and doping level on dopant segregation, and the effect of defect segregation on the ionic diffusivity. The simulations also reveal the strong dependence of defect segregation on the microscopic structure of the interface. Dopant segregation is triggered by the high concentration of oxygen vacancies at the interface due to lower formation energies and elastic strain due to size misfit between host and dopant cations, but the final distribution profiles are largely determined by the interactions between point defects. The newly proposed segregation mechanism sheds light on the understanding of equilibrium defect structures in these ionic oxides.
Author: Jinghong Fan
Publisher: John Wiley & Sons
ISBN: 111995648X
Category : Technology & Engineering
Languages : en
Pages : 510
Get Book Here
Book Description
Presenting cutting-edge research and development within multiscale modeling techniques and frameworks, Multiscale Analysis of Deformation and Failure of Materials systematically describes the background, principles and methods within this exciting new & interdisciplinary field. The author’s approach emphasizes the principles and methods of atomistic simulation and its transition to the nano and sub-micron scale of a continuum, which is technically important for nanotechnology and biotechnology. He also pays close attention to multiscale analysis across the micro/meso/macroscopy of a continuum, which has a broad scope of applications encompassing different disciplines and practices, and is an essential extension of mesomechanics. Of equal interest to engineers, scientists, academics and students, Multiscale Analysis of Deformation and Failure of Materials is a multidisciplinary text relevant to those working in the areas of materials science, solid and computational mechanics, bioengineering and biomaterials, and aerospace, automotive, civil, and environmental engineering. Provides a deep understanding of multiscale analysis and its implementation Shows in detail how multiscale models can be developed from practical problems and how to use the multiscale methods and software to carry out simulations Discusses two interlinked categories of multiscale analysis; analysis spanning from the atomistic to the micro-continuum scales, and analysis across the micro/meso/macro scale of continuum.
Author: Richard Catlow
Publisher: John Wiley & Sons
ISBN: 1118551443
Category : Science
Languages : en
Pages : 423
Get Book Here
Book Description
The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.
Author: Nini Pryds
Publisher: Elsevier
ISBN: 0081017529
Category : Technology & Engineering
Languages : en
Pages : 562
Get Book Here
Book Description
Metal Oxide-Based Thin Film Structures: Formation, Characterization and Application of Interface-Based Phenomena bridges the gap between thin film deposition and device development by exploring the synthesis, properties and applications of thin film interfaces. Part I deals with theoretical and experimental aspects of epitaxial growth, the structure and morphology of oxide-metal interfaces deposited with different deposition techniques and new developments in growth methods. Part II concerns analysis techniques for the electrical, optical, magnetic and structural properties of thin film interfaces. In Part III, the emphasis is on ionic and electronic transport at the interfaces of Metal-oxide thin films. Part IV discusses methods for tailoring metal oxide thin film interfaces for specific applications, including microelectronics, communication, optical electronics, catalysis, and energy generation and conservation. This book is an essential resource for anyone seeking to further their knowledge of metal oxide thin films and interfaces, including scientists and engineers working on electronic devices and energy systems and those engaged in research into electronic materials. - Introduces the theoretical and experimental aspects of epitaxial growth for the benefit of readers new to the field - Explores state-of-the-art analysis techniques and their application to interface properties in order to give a fuller understanding of the relationship between macroscopic properties and atomic-scale manipulation - Discusses techniques for tailoring thin film interfaces for specific applications, including information, electronics and energy technologies, making this book essential reading for materials scientists and engineers alike
Author: Maria Veronica Ganduglia-Pirovano
Publisher: Frontiers Media SA
ISBN: 2889631559
Category :
Languages : en
Pages : 160
Get Book Here
Book Description
Author: Enrico Traversa
Publisher: The Electrochemical Society
ISBN: 1607686813
Category : Solid oxide fuel cells
Languages : en
Pages : 108
Get Book Here
Book Description
Author: Suresh Babu Krishna Moorthy
Publisher: Springer
ISBN: 3319147749
Category : Technology & Engineering
Languages : en
Pages : 300
Get Book Here
Book Description
This book provides a comprehensive overview of thin film structures in energy applications. Each chapter contains both fundamentals principles for each thin film structure as well as the relevant energy application technologies. The authors cover thin films for a variety of energy sectors including inorganic and organic solar cells, DSSCs, solid oxide fuel cells, thermoelectrics, phosphors and cutting tools.
Author:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 2018
Get Book Here
Book Description
Author: P. J.. Gellings
Publisher:
ISBN: 9780367455866
Category : Electrochemistry
Languages : en
Pages : 630
Get Book Here
Book Description
The CRC Handbook of Solid State Electrochemistry is a one-stop resource treating the two main areas of solid state electrochemistry: electrochemical properties of slid such as oxides, halides, and cation conductors; and electrochemical kinetics and mechanisms of reactions occurring on solid electrolytes, including gas-phase electrocatalysis. The handbook also covers fundamentals of solid state electrochemistry, experimental methods, and computer-aided interpretation of experimental results used in the field. It also addresses applications of solid state electrochemistry in a number of fields, including: Solid oxide fuel cells, Batteries, Sensors and actuators, Semi-permeable membranes, Corrosion processes, Electrocatalysis, Electrochromic devices, For materials scientists, engineers, and researchers from academia and industry, the handbook provides guidance through the rapidly growing field of solid state electrochemistry. Features, Provides extensive attention to applications, Treats ionics and electrodics, Addresses the principles and interpretation of experimental methods, Provides theoretical background on solid state chemistry and electrochemistry Book jacket.
Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881
Get Book Here
Book Description
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.
