Accession Number:

ADA556917

Title:

AFLOW: An Automatic Framework for High-throughput Materials Discovery

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
• Hart, Gus L.
• Jahnatek, Michal
• Chepulskii, Roman V.
• Taylor, Richard H.
• Wang, Shidong
• Xue, Junkai
• Yang, Kesong
• Levy, Ohad

Report Date:

2011-11-14

Pagination or Media Count:

13.0

Abstract:

Recent advances in computational materials science present novel opportunities for structure discovery and optimization including uncovering of unsuspected compounds and metastable structures, electronic structure, surface and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present AFLOW Automatic Flow, a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The AFLOW software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization.

Descriptors:

• *THROUGHPUT
• COMPUTER APPLICATIONS
• COMPUTER PROGRAMS
• CRYSTAL STRUCTURE
• MATERIALS SCIENCE

Subject Categories:

• Properties of Metals and Alloys
• Computer Programming and Software
• Crystallography

Distribution Statement:

APPROVED FOR PUBLIC RELEASE