Repository for phase-based data

Computational tools allow efficient evaluation of materials properties and behavior and are at the core of Integrated Computational Materials Engineering. All these tools rely on experimental data or results from calculations at lower length scales for the development of model parameters and/or verification of the results. Classical data collection from publications by retyping or digitizing is time consuming and leads to errors in the captured data. Depending on the task, data users may prefer evaluated data, which are usually communicated in publications, whereas others prefer raw data which are rarely communicated in publications. Appropriately designed data and file repositories can provide users with data that are best suited for their needs. In the fast developing world of information technology, these repositories must be flexible enough to accommodate evolving data needs while being selfconsistent in providing unique identifiers for materials and offer valuable information for a variety of applications. NIST is developing prototype repositories and data schemas with focus on data that are needed by the CALPHAD community. The materials property specifications and materials ontologies explored in this study and the current state of the repositories will be presented

First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN

First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational contributions to the free energy, Fvib, were evaluated. Miscibility gaps are predicted for all three quasibinaries, with consolute points, (XC,TC), for AlN–GaN, GaN–InN, and AlN–InN equal to (0.50, 305 K), (0.50, 1850 K), and (0.50, 2830 K) without Fvib, and (0.40, 247 K), (0.50, 1620 K), and (0.50, 2600 K) with Fvib, respectively. In spite of the very different ionic radii of Al, Ga, and In, the GaN–InN and AlN–GaN diagrams are predicted to be approximately symmetric

Violent Encounters at Ostend, 1601–1604: patiality, Location, and Identity in Early Modern Siege Warfare

Die Belagerung von Ostende (1601–1604) mag kein großes Thema aktueller Historiographiesein, doch sie erregte im Europa des frühen 17. Jahrhunderts immense Aufmerksamkeit. VerschiedenstePublikationsformate widmeten sich der Operation als bedeutendem Teil des niederländischenAufstands gegen die Habsburgermonarchie und präsentierten eine blutigeKonfrontation von bislang ungekannter zeitlicher Länge. Illustrierte Flugblätter und ausführlichegedruckte Berichte trugen dazu bei, dass Ostende zu einem symbolträchtigen Ort fürdie Formierung einer neuen niederländischen Identität werden konnte – wenngleich die Spanieres einnahmen. Die Geschichte der Belagerung illustriert so einerseits Michel de Certeausmetaphorische Überblendung zwischen Krieg und Erzählung als Raumpraktiken. Andererseitserinnert sie auch an die physische, existenzielle Dimension von Kriegsgewalt. Gewaltpraktikenund -repräsentationen formten gemeinsam eine „Kriegslandschaft“ (Kurt Lewin) mit Orten, andenen neue Grenzen zwischen Eigenem und Fremdem geschaffen wurden. Die schlammigenGräben von Ostende wecken heute Reminiszenzen an die Felder von Flandern des Ersten Weltkriegs,was zu vergleichenden Betrachtungen dieser „Gewalträume“ (Jörg Baberowski) anregt.Zugleich können die Belagerungsoperationen, die tausende von Menschen mobilisierten, imLichte neuer Ortskonzepte betrachtet werden, die eher hervorheben, wie spezifische Orte sichan den Kreuzungspunkten individueller Bewegungsbahnen formen. Durch die Verbindungdieser unterschiedlichen Konzeptionen von Raumkonstruktion ist es möglich, die physischenAspekte der gewaltsamen Begegnung und des Alltagslebens in der Belagerung mit der Entstehungdes neuen niederländischen Staates in Beziehung zu setzen.While the siege of Ostend (1601-4) is not overly prominent in modern historiography, it did raise immense attention across Europe in the early 17th century. The operation, which formed part of the Eighty Years’ War of the rebellious Netherlands against the Spanish Habsburg monarchy, was represented as a bloody encounter of inconceivable length in various published formats. Contemporary sources such as broadsheets and printed siege accounts contributed to Ostend’s becoming one of the iconic places of the formation of a new Dutch identity – in spite of its capture by the Spanish. The story of the siege thus substantiates Michel de Certeau’s metaphorical likening of warfare and story-telling as spatial practices. Yet, it is also a reminder of the physical, existential dimension of war. Practices and representations of violence contributed to the making of a “war landscape” (Kurt Lewin), of places, in which new boundaries of identity and alterity were produced. As the muddy trenches of Ostend call to mind early-20th-century war experiences in Flanders, they invite comparative approaches to the general characteristics of “spaces of violence” (Jörg Baberowski). Yet, as will become clear, this massive siege operation, which mobilized thousands of people, can also be regarded in the light of new conceptions of “place,” which emphasize particularities created in the crossing of individual trajectories. An analysis that unites these different concepts of spatial constructions is able to link the physicality of violent encounters and the daily life of the siege to the emergence of the new Dutch state within early modern Europe

The artistic collaboration resulting in the creation of the ballet Parade

The Artistic Collaboration Resulting in the Creation of the Ballet Parade is an examination of the development of Parade for the Ballet Russe. It describes the process by which Jean Cocteau, Pablo Picasso, Erik Satie, and Leonide Massine collaborated under the guidance of Serge Diaghilev. The collaborators\u27 objective was to create a work of total art which gave equal attention to visual art, music, and dance. The medium of dance is the primary focus for examination in this thesis, but it cannot be understood without looking at the work of each of the collaborators as well as the political and cultural climate of Paris in 1917. Cocteau\u27s scenario, Picasso\u27s Cubist designs, and Satie\u27s innovative music, along with Massine\u27s choreographic invention, resulted in this work of total art

Synthesis of Low Abundant Vitamin D Metabolites and Assaying Their Distribution in Human Serum by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS) as a New Tool for Diagnosis and Risk Prediction of Vitamin DRelated Diseases

This chapter provides an overview of versatile and efficient chemical syntheses of vitamin D derivatives by application of either linear or convergent synthesis approaches. Synthesis of the most relevant naturally occurring vitamin D metabolites and their deuterated counterparts to use as calibration and reference standards in LC-MS/MS assays is also shown. The chapter then summarizes the most important mass spectrometric approaches to quantify important vitamin D metabolites in human biofluids. In addition, new developments are described that are aimed at the pathobiological interpretation of the measured vitamin D metabolite distributions in various human diseases

Efficient Asymmetric Synthesis of an A-Ring Synthon for Pd-Catalyzed Preparation of 1α-Hydroxyvitamin D Metabolites and Analogs

An efficient Lewis acid-assisted asymmetric carbonyl-ene reaction to set the 1α-hydroxyl functionality of enol-triflate, precursor of the A-ring of the hormone calcitriol and its 1α-hydroxyderivatives, is described. The secondary parallel hypercalcemic effects associated with the treatment of several hyperproliferative diseases with the natural hormone 1α,25-dihydroxyvitamin D3 (calcitriol) and/or known active vitamin D metabolites and analogs, demand the development of efficient and rapid methods for the preparation of vitamin D receptor (VDR) ligands as new selective and non-calcemic agonists. Here we describe an efficient and adaptable multigram-scale synthetic sequence to access an A-ring synthon as useful precursor of the vitamin D triene system of 1α-hydroxylated vitamin D derivatives via Pd-catalyzed carbocyclization/Suzuki–Miyaura cross-coupling reactions in a protic medium. The key step is an asymmetric Lewis acid-promoted carbonyl-ene reaction to a chiral glyosylate ester to establish the 1α-hydroxyl group of 1α,25-dihydroxyvitamin D3 and its derivativesThis research was funded by ENDOTHERM GmbH, Xunta de Galicia (GRC/ED431B/20) and the University of Santiago de Compostela (Spain)S