Spectroscopic Methods in Mineralogy and Material Sciences.

Intro -- Table of Contents -- 1. Modern X-ray Diffraction Methods in Mineralogy and Geosciences -- INTRODUCTION -- GENERAL ASPECTS -- Brief introduction to X-ray diffraction theory -- Ideal structures, real structures, liquids -- Information obtained from X-ray diffraction experiments -- X-ray: characteristics, sources, choice -- X-RAY DIFFRACTION TECHNIQUES -- Single crystal monochromatic diffraction (SXD) -- Laue method -- Powder diffraction -- Peak and whole pattern fitting -- The atomic pair distribution function technique (PDF) -- ACKNOWLEDGMENTS -- REFERENCES -- 2. Fundamentals of XAFS -- INTRODUCTION -- X-RAY ABSORPTION AND FLUORESCENCE -- A SIMPLE THEORETICAL DESCRIPTION OF XAFS -- A rough explanation of the EXAFS equation -- The EXAFS ?(E) is proportional to the amplitude of the scattered photoelectron at the absorbing atom -- ?(k): The inelastic mean free path -- S : intrinsic losses -- Multiple scattering of the photoelectron -- Disorder terms and g(R) -- Discussion -- XAFS MEASUREMENTS: TRANSMISSION AND FLUORESCENCE -- Transmission XAFS measurements -- Fluorescence and electron yield XAFS measurements -- Self-absorption (or over-absorption) of fluorescence XAFS -- Deadtime corrections for fluorescence XAFS -- XAFS DATA REDUCTION -- Pre-edge subtraction and normalization -- Background subtraction -- EXAFS Fourier transforms -- XAFS DATA MODELING -- Running and using FEFF for EXAFS calculations -- First-shell fitting -- Fit statistics and estimated uncertainties -- Second-shell fitting -- REFERENCES -- 3. X-ray Absorption Near-Edge Structure (XANES) Spectroscopy -- PREFACE -- INTRODUCTION -- Interaction of X-rays with matter -- Binding energy -- Single electron excitation approximation and selection rules -- Calculations of XANES spectra -- EXPERIMENTAL ASPECTS OF XANES -- Doing a XANES experiment at a beamline -- Data reduction.

XANES DETECTION MODES -- Transmission detection of XANES -- Electron yield detection of XANES -- Fluorescence yield detection of XANES -- Partial Fluorescence Yield detection of XANES -- Electron energy loss spectroscopy and X-ray Raman -- XANES microscopy -- XANES ANALYSIS OF METAL K-EDGES -- Special energy positions of X-ray absorption edges -- The pre-edge region -- The edge region and peaks at higher energies in the XANES region -- XANES analysis of metal L-edges -- Multiplet analysis of L-edges -- QUALITATIVE SPECTRAL ANALYSIS OF THE L-EDGES -- Energy shifts -- Intensities of the L-edges -- The branching ratio -- Polarization dependence and XMCD -- XANES ANALYSIS OF LIGAND K-EDGES -- APPLICATIONS OF XANES IN MINERALOGY AND GEOCHEMISTRY -- Transition metals: K-edges -- Transition metals: L-edges -- Silicon and aluminum K- and L-edges -- Alkalis (Li, Na, K, Rb, Cs) -- Alkaline-Earths (Be, Ca, Mg, Sr, Ba) -- Ligand edges (C, O, B, S, P) -- SOME EXAMPLES OF STUDIES UTILIZING XANES -- Assessing trace element substitution in minerals: Cerium speciation (Ce3+/Ce4+) in Ti-rich minerals -- Assessing changes in oxidation state of Nb and Ta with varying fO2 at 1.5 GPa as a possible explanation for the negative Nb/Ta anomaly or "arc signature" of melts -- In situ high-temperature determination of Cr oxidation state in basaltic melts: A novel XANES furnace design -- The behavior of Br in CO2-bearing fluids in low-temperature geological settings: A Br K-edge study on synthetic fluid inclusions -- ACKNOWLEDGMENTS -- REFERENCES -- 4. Probing of Pressure-Induced Bonding Transitions in Crystalline and Amorphous Earth Materials: Insights from X-ray Raman Scattering at High Pressure -- INTRODUCTION -- BRIEF REMARKS ON THEORETICAL BACKGROUNDS AND XRS EXPERIMENTS AT HIGH PRESSURE -- Brief theoretical backgrounds.

Comparison with other core-electron excitation spectroscopy and traditional experimental probes at high pressure -- XRS experiments -- PRESSURE-INDUCED STRUCTURAL CHANGES IN CRYSTALLINE AND AMORPHOUS EARTH MATERIALS: INSIGHTS FROM X-RAY RAMAN SCATTERING -- Application of K-edge XRS to materials under high pressure -- Insights from quantum chemical calculations -- REMAINING CHALLENGES AND OUTLOOK: APPLICATIONS OF NEW K-, L-, M-EDGE XRS, XRS WITH MOMENTUM TRANSFER, IN SITU HIGHTEMPERATURE AND HIGH-PRESSURE XRS STUDY FOR MULTI-COMPONENTS GLASSES -- Application of L- and M-edge XRS techniques to oxides and silicates under pressure -- Application of XRS technique to multi-component oxide glasses under pressure -- Application of new K-edges (elements in the 3rd row of the periodic table) and momentum transfer XRS to crystals under pressure -- In situ high-temperature and high-pressure XRS studies -- Outlook and prospects -- ACKNOWLEDGMENTS -- REFERENCES -- 5. Luminescence Spectroscopy -- INTRODUCTION -- THE TYPES AND PHYSICAL PROCESSES OF LUMINESCENCE -- Luminescence -- Fluorescence -- Phosphorescence -- Thermoluminescence -- Cathodoluminescence -- X-ray excited optical luminescence -- Activators, sensitizers, and quenchers -- Emission and excitation spectra -- Semiconductor vs. insulator models -- Luminescence in organic molecules and structures -- Total Luminescence Spectra -- SPECIFIC LUMINESCENCE METHODOLOGY AND APPLICATIONS -- Time-gated laser excitation and emission techniques -- EXAMPLES OF APPLICATIONS -- Activator determination -- Site occupancy and partitioning -- Organic-derived luminescence -- Cathodoluminescence techniques -- Scanning cathodoluminescence microscopy -- APPLICATIONS -- Quartz -- Feldspars -- Zircon -- Carbonates -- Apatite -- Thermoluminescence techniques -- Applications -- Developing areas for luminescence applications.

ACKNOWLEDGMENTS -- REFERENCES -- 6. Analytical Transmission Electron Microscopy -- INTRODUCTION -- INTRODUCTION TO ANALYTICAL TRANSMISSION ELECTRON MICROSCOPY (TEM) -- Basic design of transmission electron microscopes (TEM) -- Interactions between the electron beam and the specimen -- The specimen -- Recent developments in analytical TEM -- ELEMENTAL QUANTIFICATION - EDX AND EELS -- EDX -- Example of the practical application of EDX: clay minerals -- EELS -- EEL SPECTROMETRY -- EEL low-loss spectroscopy -- EELS core-loss fine structure -- EDX AND EELS IMAGING -- EXAMPLE OF THE PRACTICAL APPLICATION OF EELS: EELS OF MANGANESE IN MINERALS AND ENVIRONMENTAL HEALTH -- Introduction -- Analytical considerations for EELS determination of manganese valence -- Near edge structure of Mn M2,3-edge -- Near edge structure of Mn L2,3-edge -- Quantification of valence by L2,3-ELNES -- Beam damage -- Applications -- GENERAL APPLICATION OF EELS, SAED AND EDX -- Use of (S)TEM to assess transport and retardation mechanisms of trace metal contaminants -- Developments in TEM specimen preparation -- Developments in analyzing poorly crystalline, beam sensitive materials -- CONCLUSIONS -- REFERENCES -- 7. High Resolution Core- and Valence-Level XPS Studies of the Properties (Structural, Chemical and Bonding) of Silicate Minerals and Glasses -- INTRODUCTION -- XPS studies of silicates -- Technical advances -- Focus of the review -- FUNDAMENTAL PRINCIPLES OF XPS -- Photoionization and analysis depths -- Non-conductors and sample charging -- Photopeak assignments and intensities -- Depth of analysis -- Linewidths -- Si 2p AND O 1s LINEWIDTHS: EXPERIMENT AND THEORY -- Evidence for minimum linewidths for silicates -- Si 2p vibrational contributions -- O 1s vibrational contributions -- Effects of phonon broadening -- Experimental and fitting considerations.

Chemical shifts in silicates -- Surface core-level shifts in silicates -- CORE LEVEL BULK APPLICATIONS -- Crystalline silicates -- Silicate glasses: general aspects -- Silicate glasses: O 1s spectra, and NBO and BO linewidths -- Silicate glasses: uncertainties in BO% from O 1s spectra -- Determination of free oxide O2- and its importance -- CORE LEVEL SURFACE STUDIES OF SILICATES -- Adsorption on silicate and oxide surfaces -- Leaching of silicates -- VALENCE LEVEL BULK APPLICATIONS -- Nature of the contributions to the valence band -- ACKNOWLEDGEMENTS -- REFERENCES -- 8. Analysis of Mineral Surfaces by Atomic Force Microscopy -- INTRODUCTION -- EXPERIMENTAL METHODS -- AFM set-ups -- Experimental conditions -- DISSOLUTION, PRECIPITATION AND GROWTH -- Determination of reaction rates at crystal surfaces from step velocities -- Size and shape of clay minerals -- Limits of the AFM observation -- AFM rates versus bulk rates -- FORCE MEASUREMENTS -- Hydration forces -- Determination of the point of zero charge (PZC) -- Kelvin Force Probe Microscopy (KPFM) -- ATOMICALLY RESOLVED SURFACE STRUCTURES -- Structures in contact mode -- Surface structures analyzed by AFM in dynamic mode -- CONCLUSIONS -- ACKNOWLEDGMENTS -- REFERENCES -- 9. Optical Spectroscopy -- INTRODUCTION -- GENERAL CONCEPTS -- UNITS -- Wavelength and energy -- Intensities -- THE EXPERIMENT - SAMPLE AND EQUIPMENT CONSIDERATIONS -- Types of spectrometers -- NOMENCLATURE OF THE DIFFERENT SPECTRA -- INTENSITIES AND SELECTION RULES -- The Laporte selection rule -- Spin-forbidden transitions -- QUANTITATIVE CONCENTRATIONS FROM OPTICAL SPECTRA -- IDENTIFICATION OF THE OXIDATION STATES OF CATIONS -- A GALLERY OF SPECTRA OF METAL IONS COMMONLY RESPONSIBLE FOR THE OPTICAL SPECTRA OF MINERALS -- Titanium -- Vanadium -- Chromium -- Manganese -- Iron -- Cobalt -- Nickel -- Copper.

Rare Earth Elements and Uranium.

Reviews in Mineralogy & Geochemistry (RiMG) volumes contain concise advances in theoretical and/or applied mineralogy, crystallography, petrology, and geochemistry.

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