Atomic Pair Distribution Function Analysis

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Atomic Pair Distribution Function Analysis

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Author : Simon Billinge
language : en
Publisher: Oxford University Press
Release Date : 2023-11-08

Atomic Pair Distribution Function Analysis written by Simon Billinge and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-11-08 with Science categories.

Since the early 1990s the atomic pair distribution function (PDF) analysis of powder diffraction data has undergone something of a revolution in its ability to do just that: yield important structural information beyond the average crystal structure of a material. With the advent of advanced sources, computing and algorithms, it is now useful for studying the structure of nanocrystals, clusters and molecules in solution or otherwise disordered in space, nanoporous materials and things intercalated into them, and to look for local distortions and defects in crystals. It can be used in a time-resolved way to study structural changes taking place during synthesis and in operating devices, and to map heterogeneous systems. Although the experiments are somewhat straightforward, there can be a gap in knowledge when trying to use PDF to extract structural information by modelling. This book addresses this gap and guides the reader through a series of real life worked examples that gradually increase in complexity so the reader can have the independence and confidence to apply PDF methods to their own research and answer their own scientific questions. The book is intended for graduate students and other research scientists who are new to PDF and want to use the methods but are unsure how to take the next steps to get started.

Underneath The Bragg Peaks

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Author : Takeshi Egami
language : en
Publisher: Elsevier
Release Date : 2003-10-02

Underneath The Bragg Peaks written by Takeshi Egami and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-10-02 with Science categories.

Table of contents

Rietveld Refinement

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Author : Robert E. Dinnebier
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2018-12-17

Rietveld Refinement written by Robert E. Dinnebier and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-12-17 with Science categories.

Almost 50 years have passed since the famous papers of Hugo Rietveld from the late sixties where he describes a method for the refinement of crystal structures from neutron powder diffraction data. Soon after, the potential of the method for laboratory X-ray powder diffraction was discovered. Although the method is now widely accepted, there are still many pitfalls in the theoretical understanding and in practical daily use. This book closes the gap with a theoretical introduction for each chapter followed by a practical approach. The flexible macro type language of the Topas Rietveld software can be considered as the defacto standard.

Local Structure From Diffraction

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Author : S.J.L. Billinge
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-02-04

Local Structure From Diffraction written by S.J.L. Billinge and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-02-04 with Technology & Engineering categories.

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, materials science 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 East Lansing, Michigan PREFACE One of the most challenging problems in the study of structure is to characterize the atomic short-range order in materials. Long-range order can be determined with a high degree of accuracy by analyzing Bragg peak positions and intensities in data from single crystals or powders. However, information about short-range order is contained in the diffuse scattering intensity. This is difficult to analyze because it is low in absolute intensity (though the integrated intensity may be significant) and widely spread in reciprocal space.

Theory Of Simple Liquids

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Author : Jean-Pierre Hansen
language : en
Publisher: Elsevier
Release Date : 1990-09-24

Theory Of Simple Liquids written by Jean-Pierre Hansen and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990-09-24 with Science categories.

This book gives a comprehensive and up-to-date treatment of the theory of "simple" liquids. The new second edition has been rearranged and considerably expanded to give a balanced account both of basic theory and of the advances of the past decade. It presents the main ideas of modern liquid state theory in a way that is both pedagogical and self-contained. The book should be accessible to graduate students and research workers, both experimentalists and theorists, who have a good background in elementary mechanics. - Compares theoretical deductions with experimental results - Molecular dynamics - Monte Carlo computations - Covers ionic, metallic, and molecular liquids

A Textbook Of Physical Chemistry Volume 1

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Author : Mandeep Dalal
language : en
Publisher: Dalal Institute
Release Date : 2018-01-01

A Textbook Of Physical Chemistry Volume 1 written by Mandeep Dalal and has been published by Dalal Institute this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-01 with Science categories.

An advanced-level textbook of physical chemistry for the graduate (B.Sc) and postgraduate (M.Sc) students of Indian and foreign universities. This book is a part of four volume series, entitled "A Textbook of Physical Chemistry – Volume I, II, III, IV". CONTENTS: Chapter 1. Quantum Mechanics – I: Postulates of quantum mechanics; Derivation of Schrodinger wave equation; Max-Born interpretation of wave functions; The Heisenberg’s uncertainty principle; Quantum mechanical operators and their commutation relations; Hermitian operators (elementary ideas, quantum mechanical operator for linear momentum, angular momentum and energy as Hermition operator); The average value of the square of Hermitian operators; Commuting operators and uncertainty principle(x & p; E & t); Schrodinger wave equation for a particle in one dimensional box; Evaluation of average position, average momentum and determination of uncertainty in position and momentum and hence Heisenberg’s uncertainty principle; Pictorial representation of the wave equation of a particle in one dimensional box and its influence on the kinetic energy of the particle in each successive quantum level; Lowest energy of the particle. Chapter 2. Thermodynamics – I: Brief resume of first and second Law of thermodynamics; Entropy changes in reversible and irreversible processes; Variation of entropy with temperature, pressure and volume; Entropy concept as a measure of unavailable energy and criteria for the spontaneity of reaction; Free energy, enthalpy functions and their significance, criteria for spontaneity of a process; Partial molar quantities (free energy, volume, heat concept); Gibb’s-Duhem equation. Chapter 3. Chemical Dynamics – I: Effect of temperature on reaction rates; Rate law for opposing reactions of Ist order and IInd order; Rate law for consecutive & parallel reactions of Ist order reactions; Collision theory of reaction rates and its limitations; Steric factor; Activated complex theory; Ionic reactions: single and double sphere models; Influence of solvent and ionic strength; The comparison of collision and activated complex theory. Chapter 4. Electrochemistry – I: Ion-Ion Interactions: The Debye-Huckel theory of ion- ion interactions; Potential and excess charge density as a function of distance from the central ion; Debye Huckel reciprocal length; Ionic cloud and its contribution to the total potential; Debye - Huckel limiting law of activity coefficients and its limitations; Ion-size effect on potential; Ion-size parameter and the theoretical mean-activity coefficient in the case of ionic clouds with finite-sized ions; Debye - Huckel-Onsager treatment for aqueous solutions and its limitations; Debye-Huckel-Onsager theory for non-aqueous solutions; The solvent effect on the mobality at infinite dilution; Equivalent conductivity (Λ) vs. concentration c 1/2 as a function of the solvent; Effect of ion association upon conductivity (Debye- Huckel - Bjerrum equation). Chapter 5. Quantum Mechanics – II: Schrodinger wave equation for a particle in a three dimensional box; The concept of degeneracy among energy levels for a particle in three dimensional box; Schrodinger wave equation for a linear harmonic oscillator & its solution by polynomial method; Zero point energy of a particle possessing harmonic motion and its consequence; Schrodinger wave equation for three dimensional Rigid rotator; Energy of rigid rotator; Space quantization; Schrodinger wave equation for hydrogen atom, separation of variable in polar spherical coordinates and its solution; Principle, azimuthal and magnetic quantum numbers and the magnitude of their values; Probability distribution function; Radial distribution function; Shape of atomic orbitals (s,p & d). Chapter 6. Thermodynamics – II: Classius-Clayperon equation; Law of mass action and its thermodynamic derivation; Third law of thermodynamics (Nernest heat theorem, determination of absolute entropy, unattainability of absolute zero) and its limitation; Phase diagram for two completely miscible components systems; Eutectic systems, Calculation of eutectic point; Systems forming solid compounds Ax By with congruent and incongruent melting points; Phase diagram and thermodynamic treatment of solid solutions. Chapter 7. Chemical Dynamics – II: Chain reactions: hydrogen-bromine reaction, pyrolysis of acetaldehyde, decomposition of ethane; Photochemical reactions (hydrogen - bromine & hydrogen -chlorine reactions); General treatment of chain reactions (ortho-para hydrogen conversion and hydrogen - bromine reactions); Apparent activation energy of chain reactions, Chain length; Rice-Herzfeld mechanism of organic molecules decomposition(acetaldehyde); Branching chain reactions and explosions ( H2-O2 reaction); Kinetics of (one intermediate) enzymatic reaction : Michaelis-Menton treatment; Evaluation of Michaelis 's constant for enzyme-substrate binding by Lineweaver-Burk plot and Eadie-Hofstae methods; Competitive and non-competitive inhibition. Chapter 8. Electrochemistry – II: Ion Transport in Solutions: Ionic movement under the influence of an electric field; Mobility of ions; Ionic drift velocity and its relation with current density; Einstein relation between the absolute mobility and diffusion coefficient; The Stokes- Einstein relation; The Nernst -Einstein equation; Walden’s rule; The Rate-process approach to ionic migration; The Rate process equation for equivalent conductivity; Total driving force for ionic transport, Nernst - Planck Flux equation; Ionic drift and diffusion potential; the Onsager phenomenological equations; The basic equation for the diffusion; Planck-Henderson equation for the diffusion potential.

Fundamentals Of Powder Diffraction And Structural Characterization Of Materials

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Author : Vitalij Pecharsky
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-12-05

Fundamentals Of Powder Diffraction And Structural Characterization Of Materials written by Vitalij Pecharsky and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-12-05 with Technology & Engineering categories.

Fundamentals of Powder Diffraction and Structural Characterization of Materials provides an in-depth introduction to the theories and applications of the powder diffraction method for structure determination. The emphasis is placed on powder diffraction data collected using conventional x-ray sources, which remain primary tools for thousands of researchers and students in their daily experimental work. The book is divided into two parts: chapters one though three give essential theoretical background, while chapters four through seven guide the reader through practical aspects of extracting structural information from powder data. In addition color electronic versions of some 300 illustrations found throughout the book will be included.

Structure Determination By X Ray Crystallography

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Author : M. F. C. Ladd
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Structure Determination By X Ray Crystallography written by M. F. C. Ladd and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain mathematical results are assumed in order that their applications may be discussed. At the end of each chapter, a short bibliog raphy is given, which may be used to extend the scope of the treatment given here. In addition, reference is made in the text to specific sources of information. We have chosen not to discuss experimental methods extensively, as we consider that this aspect of crystallography is best learned through practical experience, but an attempt has been made to simulate the interpretive side of experimental crystallography in both examples and exercises.

Microstructural Characterization Of Materials

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Author : David Brandon
language : en
Publisher: John Wiley & Sons
Release Date : 2013-03-21

Microstructural Characterization Of Materials written by David Brandon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-21 with Technology & Engineering categories.

Microstructural characterization is usually achieved by allowing some form of probe to interact with a carefully prepared specimen. The most commonly used probes are visible light, X-ray radiation, a high-energy electron beam, or a sharp, flexible needle. These four types of probe form the basis for optical microscopy, X-ray diffraction, electron microscopy, and scanning probe microscopy. Microstructural Characterization of Materials, 2nd Edition is an introduction to the expertise involved in assessing the microstructure of engineering materials and to the experimental methods used for this purpose. Similar to the first edition, this 2nd edition explores the methodology of materials characterization under the three headings of crystal structure, microstructural morphology, and microanalysis. The principal methods of characterization, including diffraction analysis, optical microscopy, electron microscopy, and chemical microanalytical techniques are treated both qualitatively and quantitatively. An additional chapter has been added to the new edition to cover surface probe microscopy, and there are new sections on digital image recording and analysis, orientation imaging microscopy, focused ion-beam instruments, atom-probe microscopy, and 3-D image reconstruction. As well as being fully updated, this second edition also includes revised and expanded examples and exercises, with a solutions manual available at http://develop.wiley.co.uk/microstructural2e/ Microstructural Characterization of Materials, 2nd Edition will appeal to senior undergraduate and graduate students of material science, materials engineering, and materials chemistry, as well as to qualified engineers and more advanced researchers, who will find the book a useful and comprehensive general reference source.

Cementitious Materials

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Author : Herbert Pöllmann
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2017-12-18

Cementitious Materials written by Herbert Pöllmann and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-12-18 with Science categories.

Aside from water the materials which are used by mankind in highest quantities arecementitious materials and concrete. This book shows how the quality of the technical product depends on mineral phases and their reactions during the hydration and strengthening process. Additives and admixtures infl uence the course of hydration and the properties. Options of reducing the CO2-production in cementitious materials are presented and numerous examples of unhydrous and hydrous phases and their formation conditions are discussed. This editorial work consists of four parts including cement composition and hydration, Special cement and binder mineral phases, Cementitious and binder materials, and Measurement and properties. Every part contains different contributions and covers a broad range within the area. Contents Part I: Cement composition and hydration Diffraction and crystallography applied to anhydrous cements Diffraction and crystallography applied to hydrating cements Synthesis of highly reactive pure cement phases Thermodynamic modelling of cement hydration: Portland cements – blended cements – calcium sulfoaluminate cements Part II: Special cement and binder mineral phases Role of hydrotalcite-type layered double hydroxides in delayed pozzolanic reactions and their bearing on mortar dating Setting control of CAC by substituted acetic acids and crystal structures of their calcium salts Crystallography and crystal chemistry of AFm phases related to cement chemistry Part III: Cementitious and binder materials Chemistry, design and application of hybrid alkali activated binders Binding materials based on calcium sulphates Magnesia building material (Sorel cement) – from basics to application New CO2-reduced cementitious systems Composition and properties of ternary binders Part IV: Measurement and properties Characterization of microstructural properties of Portland cements by analytical scanning electron microscopy Correlating XRD data with technological properties No cement production without refractories