AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
| Autor: | Ohad Levy, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Curtarolo, Richard H. Taylor, Gus L. W. Hart, Junkai Xue, Wahyu Setyawan, Kesong Yang, Stefano Sanvito, Shidong Wang |
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| Rok vydání: | 2012 |
| Předmět: |
Structure (mathematical logic)
Materials science General Computer Science Interface (Java) General Physics and Astronomy Experimental data Binary number Nanotechnology General Chemistry Computational science Computational Mathematics Mechanics of Materials Ab initio quantum chemistry methods General Materials Science Realization (systems) Throughput (business) Complement (set theory) |
| Zdroj: | Computational Materials Science. 58:227-235 |
| ISSN: | 0927-0256 |
| Popis: | Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific com |
| Databáze: | OpenAIRE |
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