Accession Number : ADA556918


Title :   AFLOWLIB.ORG: a Distributed Materials Properties Repository from High-throughput Ab initio Calculations


Descriptive Note : Journal article preprint


Corporate Author : DUKE UNIV DURHAM NC DEPT OF MECHANICAL ENGINEERING AND MATERIALS SCIENCE


Personal Author(s) : Curtarolo, Stefano ; Setyawan, Wahyu ; Wang, Shidong ; Xue, Junkai ; Yang, Kesong ; Taylor, Richard H ; Hart, Gus L ; Sanvito, Stefano ; Nardelli, Marco B ; Mingo, Natalio ; Levy, Ohad


Full Text : http://www.dtic.mil/dtic/tr/fulltext/u2/a556918.pdf


Report Date : 15 Nov 2011


Pagination or Media Count : 12


Abstract : 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 structures 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.


Descriptors :   *MATERIALS SCIENCE , ALLOYS , COMPUTER APPLICATIONS , CRYSTAL STRUCTURE , INORGANIC COMPOUNDS , MAGNETIC PROPERTIES , THERMODYNAMIC PROPERTIES , THROUGHPUT


Subject Categories : Inorganic Chemistry
      Properties of Metals and Alloys
      Computer Programming and Software
      Electricity and Magnetism


Distribution Statement : APPROVED FOR PUBLIC RELEASE