AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
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DOI：
10.1016/j.commatsci.2012.02.002
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发表时间：
2012-06-01
影响因子：
3.3
通讯作者：
Levy, Ohad
中科院分区：
文献类型：
--
作者：
Curtarolo, Stefano;Setyawan, Wahyu;Levy, Ohad
晶体结构和热力学性质的经验数据库是材料研究的基本工具。材料性能计算数据的快速增长为补充和扩展缺乏或难以获得实验数据的数据库提供了可能性。集成计算和经验方法的增强型存储库为结构发现和优化提供了新的机会，包括发现未知化合物，亚稳结构和各种特征之间的相关性。这些机会的实际实现取决于对生成的数据进行系统的汇编和分类，以及为材料科学界提供一个可访问的界面。在本文中，我们提出了一个广泛的知识库，aflowlib.org，包括相图，电子结构和磁性，产生的高通量框架AFLOW。这个不断更新的汇编目前包含超过150，000个合金的热力学条目，涵盖了650多个二元系统的整个组成范围，13，000个无机化合物的电子结构分析，以及50，000个新的潜在磁性和自旋电子学系统的条目。科学界可在材料研究联盟网站aflowlib.org上查阅该储存库。（C）2012 Elsevier B.V.保留所有权利。
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.