bluuebunny/crossref_metadata_2025_split huggingface dataset:
Applications of Density Functional Theory in the Geosciences
Authors: Brodholt John P. , Voĉadlo L 
Published: February 2011

AbstractAlthough density functional theory (DFT) calculations have been widely used in many areas of the geosciences for the last 15 years, arguably the most successful application of these methods has been when they are used to understand the properties of minerals and melts in the Earth's pressures of the Earth's 6000 K and 360GPa) are so extreme that experiments under these conditions are very difficult. DFT calculations have been used to provide invaluable estimates of physical parameters that are fundamental to understanding the dynamics and evolution of the Earth. In particular, DFT calculations have helped provide estimates of the mineralogy and chemistry of the Earth's core, the high-temperature and pressure elasticity of the stable crystal phases in the mantle, the effect of defects on physical properties of mantle minerals, and, most recently, the discovery of a new phase of (Mg, Fe)SiO3just above the core. These and other applications of DFT in the geosciences are described and their implications discussed.
Realistic Modeling of Nanostructures Using Density Functional Theory
Authors: Marzari Nicola 
Published: February 2011

AbstractThe development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Often, progress can only be made by complementing experimental work with electronic-structure modeling, harnessing the efficiency, predictive power, and atomic resolution of density functional theory to describe molecular architectures exactly at those scales (hundreds or thousands of atoms) where the most promising and undiscovered properties are to be engineered. Some of the next-generation technologies that will benefit first from first-principles simulations encompass areas as diverse as energy and information storage and retrieval, detection and sensing of biological and foreign contaminants, nanostructured catalysts, nanomechanical devices, hybrid organic-inorganic and biologically inspired materials, and novel computer technologies based on integrated optical and electronic platforms. This article reviews some of the recent successes and insights gained by electronic-structure modeling, ranging from carbon nanotubes to semiconducting nanoparticles, quantum dots, and self-assembled monolayers.
Carbon-Based Membranes
Authors: Pietraß Tanja 
Published: February 2011

AbstractInorganic carbon-based membranes for gas separation comprise materials that are fabricated through pyrolysis of a precursor material (often a synthetic polymer), and the more recently discovered carbon nanotubes. Fabrication, assembly into different architectures, and mechanism of operation are summarized for precursor-based carbon membranes, with a focus on selective surface flow and molecular sieving. Only preliminary work on carbon nanotube-based membranes for gas separation has been published. Their unusual transport properties, however, promise their use in gas separation in the future. In light of this application, structural properties and results relating to flow through these tubular structures are summarized.
Materials for Micro- and Nanofluidics
Authors: Kenis Paul J.A. , Stroock Abraham D. 
Published: February 2011

AbstractOver the last two decades, our ability to create networks of fluidic channels of submillimeter or even sub-micrometer diameters has led to a wide range of microchemical applications. Whereas early efforts were directed toward the development of microanalysis systems, in more recent times the development of microreactors and tools for biotechnology and basic biological studies has emerged. This issue of MRS Bulletin highlights the many different ways in which material properties are crucial in the fabrication, assembly, and operation of micro- and nanofluidic systems. Choice-of-material considerations range from an assessment of whether a desired channel design can be microfabricated in a certain material to whether the material is compatible with the operating conditions (i.e., pressure, temperature) and the chemical composition (solvent, solutes) of the fluid used. Moreover, in certain cases, specific surface or bulk material properties can be used to the benefit of the application of the device. In the development of today's wide range of integrated micro- and nanofluidic applications, a common challenge emerges: meeting the often contradictory set of constraints imposed on the physical and chemical properties of materials by the envisioned applications. This issue reviews these challenges and their solutions and provides an outlook on how the ingenious use of existing and new materials can spur the development of ever more sophisticated micro- and nanofluidic systems.
The Digital Evolution
Authors: Barrett Craig R. 
Published: February 2011

AbstractThe following article is an edited transcript based on the plenary address given by Craig R. Barrett, chair of the board of Intel Corp., on April 19, 2006, at the 2006 Materials Research Society Spring Meeting in San Francisco. Since before the industrial revolution, technology has changed lives, opportunities, and economies. Similarly, the digital evolution has touched nearly every aspect of modern life and is reshaping economies around the world. As more and more of the world's people engage in the digital economy, both competition and opportunities will grow. Competitiveness in the global economy will be determined by how people and nations position themselves in the digital evolution. What lies ahead for us in the next 10 years? What new technologies will alter the technology landscape? What are the opportunities going forward, and how do we prepare? How can materials research and development help us to move forward faster?
Materials Matter in Microfluidic Devices
Authors: Zhang Xunli , Haswell Stephen J. 
Published: February 2011

AbstractAs more micro- and nanofluidic methodologies are developed for a growing number of diverse applications, it becomes increasingly apparent that the choice of substrate material can have a profound effect on the eventual performance of a device. This is due mostly to the high surface-to-volume ratio that exists within such small structures. In addition to the obvious limitations related to the choice of solvent, operating temperatures, and pressure, the method of fluidic pumping—in particular, an electrokinetics-based methodology using a combination of electro-osmotic and electrophoresis flows—can further complicate material choice. These factors, however, are only part of the problem; once chemicals or biological materials (e.g., proteins or cells) are introduced into a microfluidic system, surface characteristics will have a profound influence on the activity of such components, which will subsequently influence their performance. This article reviews the common types of materials that are currently used to fabricate microfluidic devices and considers how these materials may influence the overall performance associated with chemical and biological processing. Consideration will also be given to the selection of materials and surface modifications that can aid in exploiting the high surface properties to enhance process performance.
Data-Mining-Driven Quantum Mechanics for the Prediction of Structure
Authors: Ceder G. , Morgan D. , Fischer C. , Tibbetts K. , Curtarolo S. 
Published: February 2011

AbstractThe prediction of crystal structure is a key outstanding problem in materials science and one that is fundamental to computational materials design. We argue that by combining the predictive accuracy of quantum mechanics with data mining tools to extract knowledge from a large body of historical experimental or computational results, this problem can be successfully addressed.
Electronic-Structure-Based Design of Ordered Alloys
Authors: Bligaard Thomas , Andersson Martin P. , Jacobsen Karsten W. , Skriver Hans L. , Christensen Claus H. , Nørskov Jens K. 
Published: February 2011

AbstractWe describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational design of other materials as well. A central problem is how to treat the huge number of compounds that can be envisioned by varying the concentrations and the number of the elements involved. We discuss various strategies for approaching this problem and show how one strategy has led to the computational discovery of a promising catalytic metal alloy surface with high reactivity and low cost.
Engineering Materials Informatics
Authors: Cebon D. , Ashby M.F. 
Published: February 2011

AbstractThis article discusses the need for materials data and materials data management software during product development. Key issues are the changing materials data needs (from general to specific) as the design process proceeds, as well as the requirements for software systems that can automate the key data management tasks: capture, analysis, deployment, and maintenance. Specific issues requiring attention are flexibility of data management, change control, version control, quality control, and traceability of information.
Paradigm Shift in Data Content and Informatics Infrastructure Required for Generalized Constitutive Modeling of Materials Behavior
Authors: Arnold S.M. 
Published: February 2011

AbstractMaterials property information such as composition and thermophysical/mechanical properties abound in the literature. Oftentimes, however, the corresponding response curves from which these data are determined are missing or at the very least difficult to retrieve. Further, the paradigm for collecting materials property information has historically centered on (1) properties for materials comparison/selection purposes and (2) input requirements for conventional design/analysis methods. However, just as not all materials are alike or equal, neither are all constitutive models (and thus design/analysis methods) equal; each model typically has its own specific and often unique required materials parameters, some directly measurable and others indirectly measurable. Therefore, the type and extent of materials information routinely collected is not always sufficient to meet the current, much less future, needs of the materials modeling community.Informatics has been defined as the science concerned with gathering, manipulating, storing, retrieving, and classifying recorded information. A key aspect of informatics is its focus on understanding problems and applying information technology as needed to address those problems. The primary objective of this article is to highlight the need for a paradigm shift in materials data collection, analysis, and dissemination so as to maximize the impact on both practitioners and researchers. Our hope is to identify and articulate what constitutes “sufficient” data content (i.e., quality and quantity) for developing, characterizing, and validating sophisticated nonlinear time- and history-dependent (hereditary) constitutive models. Likewise, the informatics infrastructure required for handling the potentially massive amounts of materials data will be discussed.
Materials Aspects in Micro- and Nanofluidic Systems Applied to Biology
Authors: Bakajin Olgica , Fountain Eric , Morton Keith , Chou Stephen Y. , Sturm James C. , Austin Robert H. 
Published: February 2011

AbstractOne of the key problems in microfabrication and especially nanofabrication applied to biology is materials selection. Proper materials must have mechanical stability and the ability to hermetically bond to other surfaces, yet not bind biological molecules. They must also be wettable by water and have good optical properties. In this article, we review some of the attempts to find materials for micro- and nanofluidic systems in biological applications that satisfy these rather conflicting constraints.We discuss the materials properties that make poly (dimethylsiloxane) or non-elastomeric materials more or less suitable for particular applications in biology. We also explore the effects and the importance of surface treatments for integrating biological objects into microfabricated and nanofabricated fluidic devices.
The Development of Polymeric Devices as Dielectrophoretic Separators and Concentrators
Authors: Simmons Blake A. , McGraw Gregory J. , Davalos Rafael V. , Fiechtner Gregory J. , Fintschenko Yolanda , Cummings Eric B. 
Published: February 2011

AbstractEfficient and reliable particle separators and concentrators are needed to support a wide range of analytical functions including pathogen detection, sample preparation, high-throughput particle sorting, and biomedical diagnostics. The advent of lab-on-a-chip devices based on the phenomenon of dielectrophoresis offers advantages that can meet several of the challenges associated with cell sorting and detection. The majority of the devices presented in the scientific literature have used glass-based devices for these applications, but there has been recent activity that indicates that polymer-based devices can operate as effectively as their glass progenitors. Processing and operational advantages motivate the transition from glass and silicon to polymer microdevices: mechanical robustness, economy of scale, ease of thermoforming and mass manufacturing, and the availability of numerous innate chemical polymer compositions for tailoring performance. We present here a summary of the developments toward, and results obtained from, these polymeric dielectrophoretic devices in the selective trapping, concentration, and gated release of a range of biological organisms and particles.
Aspects of Thin-Film Superlattice Thermoelectric Materials, Devices, and Applications
Authors: Böttner Harald , Chen Gang , Venkatasubramanian Rama 
Published: February 2011

AbstractSuperlattices consist of alternating thin layers of different materials stacked periodically.The lattice mismatch and electronic potential differences at the interfaces and resulting phononand electron interface scattering and band structure modifications can be exploited to reduce phonon heat conduction while maintaining or enhancing the electron transport.This article focuses on a range of materials used in superlattice form to improve the thermoelectric figure of merit.
Thermoelectric Materials for Space and Automotive Power Generation
Authors: Yang Jihui , Caillat Thierry 
Published: February 2011

AbstractHistorically, thermoelectric technology has only occupied niche areas, such as the radioisotope thermoelectric generators for NASA's spacecrafts, where the low cooling coefficient of performance (COP) and energy-conversion efficiency are outweighed by the application requirements.Recent materials advances and an increasing awareness of energy and environmental conservation issues have rekindled prospects for automotive and other applications of thermoelectric materials.This article reviews thermoelectric energy-conversion technology for radioisotope space power systems and several proposed applications of thermoelectric waste-heat recovery devices in the automotive industry.
Materials Issues in Blue Recording
Authors: Kuiper A.E.T. , van Pieterson L. 
Published: February 2011

AbstractIn the development of materials for blue recording, the issues for rewritable discs relate to speed and lifetime stability. Both aspects are connected with the properties of the phase-change recording layer. Higher data rates require faster erasure (i.e., recrystallization) of previously written marks. Increasing the Sb concentration or adding specific dopants to the phase-change material appears to accelerate the crystallization rate. Faster erasure rates should, however, not promote spontaneous recrystallization at room temperature, as this would adversely affect the lifetime stability. This roomtemperature stability can be estimated from an activation energy analysis. Excellent lifetime stability proves attainable by a judicious selection of the composition of the phase-change material.For write-once discs, the choice of the recording material is between a spin-coated dye, a phase-change layer, and an inorganic alloy. While suitable dye materials for blue wavelengths are now being developed, research into the alternative of inorganic bilayers has yielded encouraging results. Thus far, good write-once recording performance has been demonstrated with Cu/Si as the recording medium.The mechanism of mark formation in such a bilayer will be addressed. Promising results obtained with optimized Cu/Si stacks illustrate the attractiveness of this type of write-once material for blue recording.
Materials for Magneto-Optical Recording
Authors: Kaneko Masahiko 
Published: February 2011

AbstractThis article describes the characteristics and development of materials for magnetooptical (MO) recording. Magneto-optical recording is derived from thermomagnetic recording and readout by the magneto-optical effect. Rare-earth/transition-metal alloys, mostly Tb-Fe-Co, have been used for recording materials in MO discs. MO discs were first put on the market in 1988. Magnetic-field modulation for recording was introduced in MiniDisc (MD) systems in 1992. MO discs have an advantage in durability and achievability, because recording by magnetization reversal is not accompanied by any atomic movement. Magnetically induced super-resolution (MSR), reported in 1991, enabled resolving powers that are higher than the optical limit. MO discs based on MSR were commercialized as 3.5–in. discs for data recording and as 2–in. discs for digital cameras.As extensions of MSR, DWDD (domain-wall displacement detection) and MAMMOS (magnetic amplifying magneto-optical system) have been proposed, in which the marks are expanded during readout for a large signal. DWDD technology has been used in Hi-MDs (high-density MiniDiscs), which were commercialized in 2004 with storage capacities of 1 Gbyte per 64-mm-diameter disc.
The Role of Standards in Optical Recording Media
Authors: Glinka Werner 
Published: February 2011

AbstractRecordable CDs and DVDs have become household items, and business depends on optical recording technologies for data interchange and archiving. This broad use of optical recording media has been enabled by the development of compatibility standards. Compliance with these standards enables data interchange between products from different manufacturers and between products of different vintages.This article will discuss what optical recording standards are and describe the standard development organizations that exist to create them. Further, it will provide an overview of the most common standards development process for removable optical recording media. The article will conclude with a discussion of how optical recording media standards enable asset protection and how new optical recording media standards meet the market demand for higher capacities.
Automotive Materials: Technology Trends and Challenges in the 21st Century
Authors: Taub Alan I. 
Published: February 2011

AbstractThe following article is an edited transcript based on the plenary talk given by Alan I. Taub of General Motors Corp. on November 28, 2005, at the Materials Research Society Fall Meeting in Boston.Fuel economy requirements, emissions regulations, and the push for energy independence are key factors driving the auto industry to increase vehicle efficiency. The main avenues to efficiency improvement are powertrain enhancements and mass reduction. This presentation details how General Motors is developing advanced propulsion systems and using lightweight materials to achieve greater vehicle efficiency. Taub, who is executive director of General Motors Research and Development, outlines GM's strategy for advancing propulsion technology, from improvements in the internalcombustion engine to hybridization to full vehicle electrification. He then describes the company's efforts to use lightweight materials such as aluminum and magnesium alloys, high-strength steels, and composites to reduce vehicle weight. Also highlighted is GM's success in employing novel materials in the development of advanced vehicle and powertrain systems to achieve additional efficiencies. One example is the application of smart materials, which enable new features and functions by way of mechamatronic solutions (the integration of smart materials with mechanical systems and electronics). Key technical hurdles that must be overcome to increase the use of these materials by the automotive industry are also discussed.
Materials for Magnetic Data Storage: The Ongoing Quest for Superior Magnetic Materials
Authors: Coufal Hans , Dhar Lisa , Mee C. Denis 
Published: February 2011

AbstractFrom its inception until today, and for the foreseeable future, magnetic data storage on disks and tape has provided constantly increased storage density.This has required not only constant innovation, but also major breakthroughs in magnetic materials, both for the media and the read head. Today's disk and tape drives take advantage of novel nanoengineered composite magnetic materials and quantum mechanical processes.In this issue of MRS Bulletin, we present a number of review articles by some of the leaders in this rapidly moving field that highlight the key materials science accomplishments that have enabled the tremendous progress in hard disk drive and magnetic tape technologies.Individual articles describe the materials involved in state-of-the-art magnetic recording, advanced media for perpendicular magnetic recording, the materials challenges of achieving high performance in flexible media such as magnetic tape, the materials issues of read heads, and future avenues for magnetic storage beyond magnetic recording, such as nanowires and spintronics.
State-of-the-Art Magnetic Hard Disk Drives
Authors: McFadyen I.R. , Fullerton E.E. , Carey M.J. 
Published: February 2011

AbstractMagnetic recording has progressed dramatically over the last 50 years, with an increase of almost eight orders of magnitude in the amount of information stored per unit area of disk space.Two key enablers of this progress have been the recording medium and the read-back head.This article reviews the current state of the art in multilayer thin-film longitudinal recording media and giant magnetoresistive (GMR) read heads, with particular emphasis on the nanostructured magnetic materials that are key to today's high-performance hard disk drives.
Media for Magnetic Recording Beyond 100 Gbit/in.2
Authors: Richter H.J. , Harkness S.D. 
Published: February 2011

AbstractThe requirements for media for high-density magnetic recording are reviewed, particularly with respect to the emerging technology of perpendicular magnetic recording.It is discussed in general how suitable properties of the recording films can be achieved in practice.Several approaches to extend the thermal limit of magnetic recording technology are outlined.