Atomic Scale Calculations in Materials Science PDF Download

Author:
Publisher:
ISBN:
Category : Electronic structure
Languages : en
Pages : 0

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Author: J. Tersoff
Publisher:
ISBN:
Category : Technology & Engineering
Languages : en
Pages : 504

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Methods. Electronic structure. Structural properties and phonons. Point and line defects. Interfaces and surfaces.

Author: Per Stoltze
Publisher:
ISBN:
Category : Chemistry, Physical and theoretical
Languages : en
Pages : 304

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Author: Giorgio Benedek
Publisher: Springer
ISBN: 3662564432
Category : Science
Languages : en
Pages : 625

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Book Description
Experimental advances in helium atom scattering spectroscopy over the last forty years have allowed the measurement of surface phonon dispersion curves of more than 200 different crystal surfaces and overlayers of insulators, semiconductors and metals. The first part of the book presents, at a tutorial level, the fundamental concepts and methods in surface lattice dynamics, and the theory of atom-surface interaction and inelastic scattering in their various approximations, up to the recent electron-phonon theory of helium atom scattering from conducting surfaces. The second part of the book, after introducing the experimentalist to He-atom spectrometers and the rich phenomenology of helium atom scattering from corrugated surfaces, illustrates the most significant experimental results on the surface phonon dispersion curves of various classes of insulators, semiconductors, metals, layered crystals, topological insulators, complex surfaces, adsorbates, ultra-thin films and clusters. The great potential of helium atom scattering for the study of atomic scale diffusion, THz surface collective excitations, including acoustic surface plasmons, and the future prospects of helium atom scattering are presented in the concluding chapters. The book will be valuable reading for all researchers and graduate students interested in dynamical processes at surfaces.

Author:
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Category :
Languages : en
Pages :

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Author: Murray S. Daw
Publisher: Cambridge University Press
ISBN: 9781107410077
Category : Technology & Engineering
Languages : en
Pages : 384

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The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.

Author: P鈋ter·De鈇k
Publisher: John Wiley & Sons
ISBN: 9783527402908
Category : Computers
Languages : en
Pages : 742

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Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.

Author: Weronika Walkosz
Publisher: Springer Science & Business Media
ISBN: 1441978178
Category : Technology & Engineering
Languages : en
Pages : 114

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This thesis presents results from a combined atomic-resolution Z-contrast and annular bright-field imaging and electron energy loss spectroscopy in the Scanning Transmission Electron Microscopy, as well as first principles studies of the interfaces between crystalline β−Si3N4 and amorphous (i) CeO2-x as well as (ii) SiO2 intergranular film (IGF). These interfaces are of a great fundamental and technological interest because they play an important role in the microstructural evolution and mechanical properties of Si3N4 ceramics used in many high temperature and pressure applications. The main contribution of this work is its detailed description of the bonding characteristics of light atoms, in particular oxygen and nitrogen, at these interfaces, which has not been achieved before. The atomic-scale information on the arrangement of both light and heavy atoms is critical for realistic modeling of interface properties, such as interface strength and ion transport, and will facilitate increased control over the performance of ceramic and semiconductor materials for a wide-range of applications.

Author: Carlo Massobrio
Publisher: Springer Science & Business Media
ISBN: 3642046495
Category : Mathematics
Languages : en
Pages : 382

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Book Description
The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.

Author: Marko M. Melander
Publisher: John Wiley & Sons
ISBN: 1119605636
Category : Science
Languages : en
Pages : 372

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Book Description
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.