AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

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• 作者：Stefano Curtarolo^a ; ^b ; ^c ; ^{stefano@duke.edu} ; Wahyu Setyawan^a ; ¹ ; Shidong Wang^a ; Junkai Xue^a ; Kesong Yang^a ; Richard H. Taylor^a ; Lance J. Nelson^d ; Gus L.W. Hart^d ; Stefano Sanvito^e ; Marco Buongiorno-Nardelli^f ; ^c ; Natalio Mingo^g ; Ohad Levy^h
• 关键词：High-throughput ; Combinatorial materials science ; Ab initio ; AFLOW ; Materials genome initiative
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：58
• 期：Complete
• 页码：227-235
• 文件大小：2876 K

摘要

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.