Dataset Information

Understanding the nature of "superhard graphite".

ABSTRACT: Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are compatible with most of these models, the only way to solve this puzzle is to find which structure is kinetically easiest to form. Using state-of-the-art molecular-dynamics transition path sampling simulations, we investigate kinetic pathways of the pressure-induced transformation of graphite to various superhard candidate structures. Unlike hitherto applied methods for elucidating nature of superhard graphite, transition path sampling realistically models nucleation events necessary for physically meaningful transformation kinetics. We demonstrate that nucleation mechanism and kinetics lead to M-carbon as the final product. W-carbon, initially competitor to M-carbon, is ruled out by phase growth. Bct-C₄ structure is not expected to be produced by cold compression due to less probable nucleation and higher barrier of formation.

SUBMITTER: Boulfelfel SE

PROVIDER: S-EPMC3384968 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature

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Understanding the nature of "superhard graphite".

Boulfelfel Salah Eddine SE Oganov Artem R AR Leoni Stefano S

Scientific reports 20120628

Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are compatible with most of these models, the only way to solve this puzzle is to find which structure is kinetically easiest to form. Using state-of-the-art molecular-dynamics transition path sampling simulations, we investigate kinetic pathways of the pressure-induced tran ...[more]

PMID: 22745897

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Project description:BackgroundMetadata are created to describe the corresponding data in a detailed and unambiguous way and is used for various applications in different research areas, for example, data identification and classification. However, a clear definition of metadata is crucial for further use. Unfortunately, extensive experience with the processing and management of metadata has shown that the term "metadata" and its use is not always unambiguous.ObjectiveThis study aimed to understand the definition of metadata and the challenges resulting from metadata reuse.MethodsA systematic literature search was performed in this study following the PRISMA (Preferred Reporting Items for Systematic Reviews and Meta-Analyses) guidelines for reporting on systematic reviews. Five research questions were identified to streamline the review process, addressing metadata characteristics, metadata standards, use cases, and problems encountered. This review was preceded by a harmonization process to achieve a general understanding of the terms used.ResultsThe harmonization process resulted in a clear set of definitions for metadata processing focusing on data integration. The following literature review was conducted by 10 reviewers with different backgrounds and using the harmonized definitions. This study included 81 peer-reviewed papers from the last decade after applying various filtering steps to identify the most relevant papers. The 5 research questions could be answered, resulting in a broad overview of the standards, use cases, problems, and corresponding solutions for the application of metadata in different research areas.ConclusionsMetadata can be a powerful tool for identifying, describing, and processing information, but its meaningful creation is costly and challenging. This review process uncovered many standards, use cases, problems, and solutions for dealing with metadata. The presented harmonized definitions and the new schema have the potential to improve the classification and generation of metadata by creating a shared understanding of metadata and its context.

Dataset Information

Understanding the nature of "superhard graphite".

Publications

Understanding the nature of "superhard graphite".

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