A new first principles approach to calculate phonon spectra of disordered alloys

The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles approach based on special quasi random structures and itinerant coherent potential approximation to compute the phonon spectra of such alloys is proposed and applied to Ni$_{0.5}$Pt$_{0.5}$ alloy. The agreement between our results with the experiments is found to be much better than for previous models of disorder due to an accurate treatment of the interplay of inter-atomic forces among various pairs of chemical species. This new formalism serves as a potential solution to the longstanding problem of a proper microscopic understanding of lattice dynamical behavior of disordered alloys.Comment: 10 pages, 2 figure

Living Knowledge

Diversity, especially manifested in language and knowledge, is a function of local goals, needs, competences, beliefs, culture, opinions and personal experience. The Living Knowledge project considers diversity as an asset rather than a problem. With the project, foundational ideas emerged from the synergic contribution of different disciplines, methodologies (with which many partners were previously unfamiliar) and technologies flowed in concrete diversity-aware applications such as the Future Predictor and the Media Content Analyser providing users with better structured information while coping with Web scale complexities. The key notions of diversity, fact, opinion and bias have been defined in relation to three methodologies: Media Content Analysis (MCA) which operates from a social sciences perspective; Multimodal Genre Analysis (MGA) which operates from a semiotic perspective and Facet Analysis (FA) which operates from a knowledge representation and organization perspective. A conceptual architecture that pulls all of them together has become the core of the tools for automatic extraction and the way they interact. In particular, the conceptual architecture has been implemented with the Media Content Analyser application. The scientific and technological results obtained are described in the following

A first principles study of magnetism in Pd3_{3}Fe under pressure

Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous volume collapse and a substantial increase in bulk modulus around the pressure where invar behavior is observed. With the help of first-principles density functional theory based calculations, we have explored various magnetic phases (ferromagnetic, fully and partially disordered local moment, spin spiral) in order to understand the effect of pressure on magnetism. Our calculations reveal that the system does not undergo a transition from a ferromagnetic to a spin-disordered state as was thought to be the possible mechanism to explain the invar behavior of this system. We rather suggest that the anomaly in the system could possibly be due to the transition from a collinear state to non-collinear magnetic states upon the application of pressure.Comment: 8 pages, 10 figure

Extending a geo-catalogue with matching capabilities

To achieve semantic interoperability, geo-spatial applications need to be equipped with tools able to understand user terminology that is typically different from the one enforced by standards. In this paper we summarize our experience in providing a semantic extension to the geo-catalogue of the Autonomous Province of Trento (PAT) in Italy. The semantic extension is based on the adoption of the S-Match semantic matching tool and on the use of a specifically designed faceted ontology codifying domain specific knowledge. We also briefly report our experience in the integration of the ontology with the geo-spatial ontology GeoWordNet

New generation metadata vocabulary for ontology description and publication

Scientific communities are using an increasing number of ontologies and vocabularies. Currently, the problem lies in the difficulty to find and select them for a specific knowledge engineering task. Thus, there is a real need to precisely describe these ontologies with adapted metadata, but none of the existing metadata vocabularies can completely meet this need if taken independently. In this paper, we present a new version of Metadata vocabulary for Ontology Description and publication, referred as MOD 1.2 which succeeds previous work published in 2015. It has been designed by reviewing in total 23 standard existing metadata vocabularies (e.g., Dublin Core, OMV, DCAT, VoID) and selecting relevant properties for describing ontologies. Then, we studied metadata usage analytics within ontologies and ontology repositories. MOD 1.2 proposes in total 88 properties to serve both as (i) a vocabulary to be used by ontology developers to annotate and describe their ontologies, or (ii) an explicit OWL vocabulary to be used by ontology libraries to offer semantic descriptions of ontologies as linked data. The experimental results show that MOD 1.2 supports a new set of queries for ontology libraries. Because MOD is still in early stage, we also pitch the plan for a collaborative design and adoption of future versions within an international working group

Harnessing the power of unified metadata in an ontology repository: The case of AgroPortal

As any resources, ontologies, thesaurus, vocabularies and terminologies need to be described with relevant metadata to facilitate their identification, selection and reuse. For ontologies to be FAIR, there is a need for metadata authoring guidelines and for harmonization of existing metadata vocabularies—taken independently none of them can completely describe an ontology. Ontology libraries and repositories also have to play an important role. Indeed, some metadata properties are intrinsic to the ontology (name, license, description); other information, such as community feedbacks or relations to other ontologies are typically information that an ontology library shall capture, populate and consolidate to facilitate the processes of identifying and selecting the right ontology(ies) to use. We have studied ontology metadata practices by: (1) analyzing metadata annotations of 805 ontologies; (2) reviewing the most standard and relevant vocabularies (23 totals) currently available to describe metadata for ontologies (such as Dublin Core, Ontology Metadata Vocabulary, VoID, etc.); (3) comparing different metadata implementation in multiple ontology libraries or repositories. We have then built a new metadata model for our AgroPortal vocabulary and ontology repository, a platform dedicated to agronomy based on the NCBO BioPortal technology. AgroPortal now recognizes 346 properties from existing metadata vocabularies that could be used to describe different aspects of ontologies: intrinsic descriptions, people, date, relations, content, metrics, community, administration, and access. We use them to populate an internal model of 127 properties implemented in the portal and harmonized for all the ontologies. We—and AgroPortal's users—have spent a significant amount of time to edit and curate the metadata of the ontologies to offer a better synthetized and harmonized information and enable new ontology identification features. Our goal was also to facilitate the comprehension of the agronomical ontology landscape by displaying diagrams and charts about all the ontologies on the portal. We have evaluated our work with a user appreciation survey which confirms the new features are indeed relevant and helpful to ease the processes of identification and selection of ontologies. This paper presents how to harness the potential of a complete and unified metadata model with dedicated features in an ontology repository; however, the new AgroPortal's model is not a new vocabulary as it relies on preexisting ones. A generalization of this work is studied in a community-driven standardization effort in the context of the RDA Vocabulary and Semantic Services Interest Group

Low temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3_3Sc

We explore the competition and coupling of vibrational and electronic contributions to the heat capacity of Al and Al$_3$Sc at temperatures below 50 K combining experimental calorimetry with highly converged finite temperature density functional theory calculations. We find that semilocal exchange correlation functionals accurately describe the rich feature set observed for these temperatures, including electron-phonon coupling. Using different representations of the heat capacity, we are therefore able to identify and explain deviations from the Debye behaviour in the low-temperature limit and in the temperature regime 30 - 50 K as well as the reduction of these features due to the addition of Sc.Comment: 10 pages, 6 figures in total, paper submitted to Physical Review