bluuebunny/crossref_metadata_2025_split huggingface dataset:
Multiscale Computational Characterization
Authors: Stan Marius 
Published: October 2012

AbstractTo understand, predict, and control matter and energy at the electronic, atomic, molecular, microstructural, and continuum levels, scientists need to investigate materials at a combination of length and time scales that are characteristic to relevant physical and chemical phenomena. As a consequence, experimental, theoretical, and computational methods must cover a wide range of space and time scales, starting with the nucleus and the electronic structure of individual or clustered atoms (Å), to nano/microstructural features, all the way to continuum properties of the sample (cm). Along the time scale, the investigation domain ranges from excitations (ps) to nucleation of new phases (ns), all the way to diffusion (minutes, hours) and aging characteristic times (months, years).The article briefly reviews the major theoretical and computational methods used in multiscale characterization of materials, including atomistic (DFT, MD, AIMD, kMC), mesoscale (PF, DD, DDD), and continuum (FEM, FDM, FVM, CALPHAD) methods. Method coupling schemes are also discussed, from sequential to loose and tight concurrent coupling and ending with hybrid coupling methods. The multiscale characterization methodology is illustrated with results of simulations phenomena in Li‐ion and UO2materials. The chapter ends with a discussion of challenges and opportunities in the multiscale characterization of materials.
Handling Time and Temperature in Materials Simulations
Authors: Todorova Mira 
Published: October 2012

Abstract

Presented is an approach based on the seamless transmission of information obtained from modern electronic structure methods like density‐functional theory to thermodynamic functions. It allows to circumvent short term dynamics in a system, instead focusing on the long‐term impact an environment can have on it. It allows the identification of stable and metastable phases at relevant (
T,p
)‐conditions.

After outlining the basic principles of the methodology, examples of surfaces in contact with realistic environments are used to emphasise or illustrate different aspects of the method.
Particular attention is paid to possible approximations and their justification is discussed. The use of a direct screening approach, in which relevant structures are directly compared, as a possibility to deal with the configurational diversity of a system is discussed. Its advantages and disadvantages are discussed, and alternative routes are suggested. The importance of surface vibrational entropy is discussed in some depth, since it can have a large impact on formation Gibbs free energies and thus on the competition between relevant structures to gain thermodynamic stability at a given temperature.
The assumption underlying the thermodynamic approach are reviewed and routes to extend the thermodynamic formalism to account for kinetically stabilised surface reconstructions are presented. Experimental situations, which may give rise to chemical potentials beyond the thermodynamic limit are mentioned. Examples of equilibrium, extended and meta‐stable surface phase diagrams are shown and discussed.
High‐Temperature Drop Calorimetry
Authors: Meschel S. V. , Nash Philip 
Published: October 2012

AbstractHigh‐temperature drop calorimetry is an experimental technique to measure enthalpy changes associated with reactions or change of temperature. The technique is widely used for the determination of enthalpies of formation of compounds. A variety of methods have been developed to characterize compounds formed by solid state, liquid, and gas reactions. The technique is also used to determine the specific heat of substances.
Potentiostatic and Galvanostatic Intermittent Titration Techniques
Authors: Levi Mikhael D. , Aurbach Doron 
Published: October 2012

Abstract
This article is concentrated on the essentials of potential and current pulses techniques, commonly known as potentiostatic and galvanostatic intermittent titration techniques (PITT and GITT, respectively). They were introduced around 35 years ago to provide thermodynamic and kinetic characterization of two‐ and three‐component metallic alloys with Li, and were thereafter widely used for studies of Li‐ion insertion into a variety of intercalation‐type anodes andcathodes. Emphasis is given to description of ion diffusion in finite (confined) space versus semi‐infinite diffusion in classical electrochemical cells. Special attention is also paid to intrinsic link between the diffusion time constant obtained from different electroanalytical techniques used and its dependence on the shape of the related ion intercalation isotherm. We also discuss the advantages and disadvantages in using separate incremental titration techniques as well as electrochemical impedance spectroscopy for detecting diffusion coefficients.
Microelectrodes
Authors: Molina Angela , Gonzalez Joaquin 
Published: October 2012

AbstractMicroelectrodes are electrodes with at least a characteristic dimension () in the micrometer range. The very small currents observed and their small size confers them exceptional advantages in the electroanalytical field: fast establishment of stationary responses, the great ratio of faradaic to charging currents, and decrease of the ohmic drop. They permit us to work with very small reaction volumes and at short timescales, and make possible to measure rate constants under a wide range of experimental conditions. Nanoelectrodes are electrodes with their characteristic dimension of a few tens of nanometers. They present particular size‐related electrochemical phenomena that have not yet been completely explored.The main objective of this article is to show more fundamental and practical aspects derived from the use of microelectrodes and to discuss the applications of simple analytical and easily programmable equations for the electrochemical responses of interesting reaction schemes appearing in the characterization of electroacive species and materials.
Applications of Ferromagnetic Resonance
Authors: Lindner J. , Meckenstock R. , Farle M. 
Published: October 2012

AbstractWe show that ferromagnetic resonance described for the first time in the middle of the twentieth century has found nowadays numerous applications in nanoscale magnetic systems. The article discusses how ferromagnetic resonance can be used to quantitatively extract magnetic key parameters such as magnetic anisotropy energy, interlayer exchange coupling, and theg‐factor that provides access to orbital magnetism of single and coupled thin films as well as ensembles of magnetic nanoparticles. A short introduction to the theory and experimental approaches of ferromagnetic resonance is given in addition to the presentation of specific examples in detail.
In situX‐ray Measurement Methods
Authors: Stock Stuart R. 
Published: October 2012

AbstractThis article reviews in situ x‐ray measurement methods including x‐ray fluorescence (XRF), x‐ray scattering and x‐ray imaging. Three classes of in situ methods are covered: spectroscopy‐based, scattering‐based and imaging approaches. The spectroscopy treatment centers on x‐ray excited analysis of x‐ray fluorescence. The types of in situ characterization relying on x‐ray scattering include: identification and quantification of crystallographic phases present, crystallographic texture (i.e., pole figures; orientation distribution functions, odf), residual stress measurement and crystal defect characterization (x‐ray diffraction topography; rocking curve analysis). X‐ray imaging includes radiography and computed tomography as well as mapping using diffracted or fluorescent signal.
Spin‐Polarized Low‐Energy Electron Microscopy (SPLEEM)
Authors: N'diaye Alpha T. , Quesada Adrian 
Published: October 2012

AbstractElectron microscopy techniques generally rely on controlling and measuring momentum and energy of electrons scattered at a sample. Spin‐polarized low energy electron microscopy (SPLEEM) introduces an additional physical dimension by allowing control of the spin‐polarization of the electron beam. The experimental setup is largely identical to low energy electron microscopy (LEEM), the key difference being that a spin‐polarized electron source is used in SPLEEM instead of an unpolarized electron source. In addition to the image contrast mechanisms that are available in LEEM, spin‐spin coupling of illumination electrons with electrons in the sample generates new contrast mechanisms that permit imaging of magnetic properties and phenomena. The electron energies that are most useful for SPLEEM imaging are often in the range of 0 to 30eV and SPLEEM is therefore as surface‐sensitive as LEEM.In the following we will assume that the reader is familiar with the basic concepts of LEEM or refers to the Low‐ Energy Electron Microscopy article for reference. This article details the basic mechanism for spin resolved contrast and the design of the spin gun and spin manipulator. An overview of some of the capabilities of SPLEEM is given in the applications section where some recent experiments are reviewed.
In SituTEMMeasurement Methods
Authors: Gai Pratibha L. , Boyes Edward D. 
Published: October 2012

AbstractAdvances in atomic resolution‐environmental transmission electron microscopy (ETEM) for characterizing materials at the atomic scale, under controlled reaction conditions, are described. The ETEM allows the nanostructure of materials in their working state to be directly observed in real‐time. Examples of gas–solid and liquid–solid–gas reactions of technological interest are presented. Recent developments of double aberration‐corrected in‐situ environmental electron microscopy, under controlled reaction conditions at the sub‐Angstrom scale, are used to study bimetallic nanoparticles at high temperatures. Despite modifications to perform in‐situ studies, single‐atom imaging is possible. The results open up new opportunities for the characterization of dynamic materials.
Lorentz Microscopy
Authors: Petford‐Long A. K. , De Graef M. 
Published: October 2012

AbstractIn this article we review the principles of the method of Lorentz transmission electron microscopy (LTEM), including instrumental requirements, imaging modes (Fresnel, Foucault, low angle diffraction and differential phase contrast imaging), the use of a magnetizing holder, and the application of vector field tomography. The analysis of LTEM images usually requires an image simulation step, and we discuss the necessary theoretical background for such simulations. A magnetized sample modifies the phase of the electron wave, and this phase shift can be measured using the Transport‐of‐Intensity Equation formalism; we discuss how this approach works, and point out how one can define a resolution limit for magnetic observations. We conclude the article with comments on sample preparation as well as an outlook to future developments..
Elastic Recoil Detection Analysis
Authors: Schiettekatte François , Chicoine Martin 
Published: October 2012

Abstract
This chapter presents the elastic recoil detection (ERD) technique, an excellent complement to Rutherford backscattering spectrometry (RBS) and particle‐induced x‐ray emission (PIXE) for H detection on 0.5–2 MV accelerators. ERD with an absorber foil is easy to implement, featuring excellent sensitivity to light elements (H, He, Li) but with moderate depth resolution. This can be markedly improved by means of an electrostatic filter in place of the absorber. ERD using a heavy ion (HI) beam offers the possibility of acquiring a distinct spectrum for each element since the elements making the target are detected. HI‐ERD is therefore often more sensitive than RBS for which the signals of the different elements are superimposed on each other. The higher stopping power of HI gives access to improved depth resolution. If, historically, HI‐ERD required multi‐MV accelerators, recent implementations have been developed on 1.7 MV machines, the size used for RBS. However, more sophisticated detection systems are required to achieve such mass‐resolved, higher relative energy‐resolution detection. The larger uncertainty regarding the HI stopping power value also introduces higher uncertainty on the depth scale. Beam‐induced depth‐profile modification must always be monitored and can become significant with HI.
Scanning Helium Ion Microscopy
Authors: Guo H. X. , Fujita D. 
Published: October 2012

AbstractBased on a field ion microscope, a scanning helium ion microscope has been developed for surface observation and modification. High‐brightness, small‐energy‐spread, and small‐wavelength helium ion beam is produced from a trimer of the gas field ion source. High‐resolution secondary electron images and Rutherford backscattered ion images are obtained by using an Everhart–Thornley detector and a microchannel plate detector, respectively. This novel microscope provides high resolution, high depth of focus observation and precise nanofabrication on various material surfaces.
Low‐Energy Ion Scattering
Authors: Brongersma Hidde H. 
Published: October 2012

AbstractLow‐energy ion scattering (LEIS), also called ion scattering spectroscopy (ISS), is a tool for the analysis of the atomic composition of the surface as well as for a nondestructive in‐depth analysis of the near surface (0–10 nm). The analysis is based on backscattering of noble gas ions (He+, Ne+, Ar+, or Kr+) in the range of a few hundred to 10,000 eV. The extreme surface sensitivity of LEIS enables the selective analysis of the outermost atomic layer. This is precisely the layer that is largely responsible for many chemical and physical properties of materials. In combination with sputter depth profiling LEIS can also be used for the analysis of much deeper layers. Recent advances in the development of LEIS instruments now allow an essentially nondestructive (“static”) analysis, even of very sensitive materials like organic films. With the modern LEIS instruments one can analyze very rough amorphous insulating samples just as easily as conducting flat single crystals. The only restriction for samples being, that they can be put into vacuum for analysis. The applications of LEIS are, therefore, very wide and include important processes like adhesion, catalysis, diffusion, film growth, and electron emission. Alternative techniques include surface science tools, in particular X‐ray photoelectron spectroscopy (XPS), (TOF‐) SIMS, the high‐energy ion scattering techniques (HEIS), and medium‐energy ion scattering, MEIS.
Scanning Probe Microscopy Techniques, Introduction
Authors: Schwarz Alexander 
Published: October 2012

Abstract
With the Nobel Prize awarded to Binnig and Rohrer for the development of Scanning Tunneling Microscopy (STM) and the invention of Atomic Force Microscopy (AFM) by Binnig, Quate and Gerber, 1986 can be seen as the starting year of a new era in surface science. Microscopy, literally “looking at small things,” became possible down to the atomic level in real space and soon after many more so‐called Scanning Probe Microscopy (SPM) techniques based on either STM or AFM were born.
Magnetic Sensitive Scanning Tunneling Microscopy
Authors: von Bergmann Kirsten , Kubetzka André 
Published: October 2012

Abstract
The scanning tunneling microscope is capable of studying magnetism at surfaces down to the atomic scale. Using spin‐polarized tips even complex magnetic ground states of surfaces and nanostructures can be revealed. The technique of spinpolarized scanning tunneling microscopy can also be applied to study the switching of individual (super)paramagnetic objects as a function of temperature or magnetic field and recently it has been shown that the magnetic state of nanoscale objects can also be manipulated. In addition one can study magnetic excitations by employing spin excitation spectroscopy and thereby deduce the spin, the anisotropy, the type and strength of magnetic coupling and even relaxation times of single atoms or small clusters. Combining these techniques with atom manipulation provides access to fundamental magnetic phenomena on the atomic scale.
Atomic Force Microscopy and Spectroscopy
Authors: Hölscher Hendrik , Falter Jens , Schirmeisen André 
Published: October 2012

AbstractAtomic force microscopy (AFM)—frequently also denoted as scanning force microscopy (SFM)—has developed into a workhorse for nano‐ and microtechnology. This technique is an offspring ofscanning tunneling microscopy(STM) and was also invented by Binnig et al[Binnig, G., Rohrer, H., Gerber, C., and Weibel, E. 1982. Surface studies by scanning tunneling microscopy.Phys. Rev. Lett.49(1):57–61; Binnig, G., Quate, C. F., and Gerber, C. 1986. Atomic force microscope.Phys. Rev. Lett.56(9):930]. Nowadays, it is used not only in physical, chemical, biological, and medical research laboratories, but also in many companies for everyday tasks like quality control. The success of the AFM is due to its high‐resolution imaging capabilities in combination with its versatility, making it possible to image surfaces down to the atomic scale. Due to its universality, AFM can be applied to a large variety of samples, and it can be adapted to many different environments (gaseous, liquid, or vacuum). The atomic force microscope can be operated in different modes, which can be categorized intostaticanddynamic‐modes. We give an introduction to the basic concepts of these two modes and present applications under different environmental conditions.
Magnetic Sensitive Scanning Probe Microscopy
Authors: Oral Ahmet 
Published: October 2012

Abstract

Magnetically sensitive scanning probe microscopes have been solving scientific and engineering problems over the last two decades. The magnetic dipole fields generated by a spherical magnetic particle with radius
a
decay with

. As the magnetic features of interest become smaller and smaller, the sensitivity of the apparatus has to be improved dramatically in order to measure and image the magnetic features within the specimen. An overview of these powerful methods is given in this article.
Scanning Thermal Microscopy
Authors: Ocola Leonidas E. 
Published: October 2012

AbstractScanning thermal microscopy (SThM) is a powerful characterization technique that has been steadily gaining recognition in the scientific community. It can be used on any solid material, and even in a liquid environment. This article covers a brief review of scanning probe history, SThM probes and an practical example on SThM microscopy. Care must be taken to interpret correctly any data acquired. This means to use alternate techniques to form a “big picture” of the tip – sample interaction. Simultaneous acquisition of topography and thermal data is not enough. Some key hurdles to overcome to make this characterization technique more accessible are the commercial availability of low‐loss probes and scanning thermal microscopes, and newer thermal probing techniques.
Low‐Energy Electron Microscopy
Authors: Flege J. I. , Tang W. X. , Altman M. S. 
Published: October 2012

Abstract
Low‐energy electron microscopy (LEEM) is a powerful method to study solid surfaces, thin films, and other surface‐supported nanostructures. Among the assorted electron‐based microscopies that are available, LEEM stands out for its strong surface sensitivity, real‐time imaging capability, and a number of unique contrast mechanisms that exploit the wave nature of imaging electrons. Furthermore, the capability to provide complementary reciprocal space information on a very small length scale using micro‐low energy electron diffraction in a LEEM brings many added strengths. LEEM is an ultrahigh vacuum technique, in which numerous approaches to in situ surface modification can be performed during imaging. These capabilities allow the study of structure, morphology and dynamic processes with excellent spatial and temporal resolution.
Dynamic Transmission Electron Microscopy
Authors: Evans James E. , Jungjohann Katherine L. , Browning Nigel D. 
Published: October 2012

AbstractDynamic transmission electron microscopy (DTEM) combines the benefits of high spatial resolution electron microscopy with the high temporal resolution of ultrafast lasers. The incorporation of these two components into a single instrument provides a perfect platform forin situobservations of material processes. However, previous applications for the first‐generation DTEM have focused primarily on observing structural changes occurring in samples exposed to high vacuum and have demonstrated a spatial resolution of 8 nm with a combined 15 ns temporal resolution. Yet, improved spatial resolution will be necessary for understanding dynamics of individual particles rather than bulk materials or thin films. Therefore, in order to expand the pump–probe experimental regime to more natural environmental conditions,in situgas and liquid chambers must be coupled with a second‐generation aberration‐corrected DTEM that has been modeled to achieve better than 0.3 nm spatial resolution with 1 μs temporal resolution. This chapter describes the current and future applications ofin situliquid DTEM to permit time‐resolved atomic scale observations in an aqueous environment. Although this chapter focuses mostly onin situliquid imaging, the same research potential exists forin situgas experiments and the successful integration of these techniques promises new insights for understanding nanoparticle, catalyst, and biological protein dynamics with unprecedented spatiotemporal resolution.
Resonant InelasticX‐ray Scattering
Authors: Leu Bogdan M. , Alp E. Ercan 
Published: October 2012

AbstractTwo resonant inelastic x‐ray scattering techniques are discussed: nuclear resonance inelastic x‐ray scattering (NRIXS) and resonant inelastic x‐ray scattering (RIXS). In NRIXS, the x‐ray energy is tuned around the nuclear excited level of the targeted Mössbauer nucleus to quantitatively probe the vibrational dynamics of the respective isotope, regardless of the atoms surrounding it. In RIXS, the incident energy coincides with an electronic absorption edge, probing intrinsic excitations in metals and other materials. We present the characteristics of these two techniques with their experimental requirements and include a few examples from the literature.
Sulfotransferases
Authors: Ma Bennett , Schrag Michael L. 
Published: October 2012

AbstractThe sulfotransferases (SULTs) are a family of phase II enzymes that catalyze the transfer of a sulfonate group (‐SO3−) from the cofactor 3′‐phosphoadenosine‐5′‐phosphosulfate (PAPS) to an acceptor molecule or substrate. Since these enzymes can conjugate with a wide variety of xenobiotics and endogenous substrates, they function not only as drug‐metabolizing enzymes but also modulators of physiological activities through conjugations of endogenous molecules such as steroids, catecholamines, and thyroid hormones. This chapter aims to provide drug metabolism scientists with an introductory overview on various aspects of SULTs along with challenges and complications associated with SULT‐mediated biotransformations, particularly encountered during the drug discovery and development process. In recent years, commercially available hepatocyte preparations and recombinant SULT enzymes facilitate the determination of SULT involvement for compounds of interest. However, significant challenges do remain. For example, when conducting reaction‐phenotyping experiments for SULT‐catalyzed conjugations, there is currently a lack of well‐characterized isoform‐specific probe substrates and inhibitors, in addition to a lack of well‐establishedin vitroincubation conditions. Kinetic experiments, too, often require careful interpretation, as profound substrate inhibition is rather common for sulfation reactions. From the toxicology stand‐point, sulfation may pose liability concerns due to the potential formation of reactive electron‐deficient metabolite species. It is recommended that investigators should take the time to explore and understand the properties of SULT‐mediated conjugations and their implications.