Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 58, Issue -, Pages 227-235Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.02.002
Keywords
High-throughput; Combinatorial materials science; Ab initio; AFLOW; Materials genome initiative
Categories
Funding
- ONR [N00014-11-1-0136, N00014-10-1-0436, N00014-09-1-0921]
- NSF [DMR-0639822, DMR-0908753]
- Department of Homeland Security - Domestic Nuclear Detection Office
- Weizmann Institute of Science
- Office of Basic Energy Sciences, DOE at Oak Ridge National Laboratory [DE-AC05-00OR22725]
- UT-Battelle, LLC.
- Science foundation of Ireland [07/IN.1/I945]
- CRANN
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [908753] Funding Source: National Science Foundation
Ask authors/readers for more resources
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 community on the website of the materials research consortium, aflowlib.org. (C) 2012 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available