AFLOW: An automatic framework for high-throughput materials discovery

被引：720

作者：

Curtarolo, Stefano ^{[1
,2
]}

Setyawan, Wahyu ^{[2
]}

Hart, Gus L. W. ^{[3
]}

Jahnatek, Michal ^{[2
]}

Chepulskii, Roman V. ^{[2
]}

Taylor, Richard H. ^{[2
]}

Wanga, Shidong ^{[2
]}

Xue, Junkai ^{[2
]}

Yang, Kesong ^{[2
]}

Levy, Ohad ^{[4
]}

Mehl, Michael J. ^{[5
]}

Stokes, Harold T. ^{[3
]}

Demchenko, Denis O. ^{[6
]}

Morgan, Dane ^{[7
]}

机构：

[1] Duke Univ, Dept Phys, Durham, NC 27708 USA

[2] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[3] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

[4] NRCN, Dept Phys, IL-84190 Beer Sheva, Israel

[5] USN, Res Lab, Washington, DC 20375 USA

[6] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

[7] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53706 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 58卷

关键词：

High-throughput; Combinatorial materials science; Ab initio; AFLOW; ORDERED STRUCTURES; CRYSTAL-STRUCTURE; BINARY-ALLOYS; CHEMISTRY; ENERGIES; DATABASE; SPECTRA; RHODIUM;

D O I：

10.1016/j.commatsci.2012.02.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：218 / 226

页数：9

共 96 条

[1] First-principles determination of multicomponent hydride phase diagrams: application to the Li-Mg-N-H system
Akbarzadeh, Alireza R.
Ozolins, Vidvuds
Wolverton, Christopher
[J]. ADVANCED MATERIALS, 2007, 19 (20) : 3233 - +
[2] Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
Andersson, MP
Bligaard, T
Kustov, A
Larsen, KE
Greeley, J
Johannessen, T
Christensen, CH
Norskov, JK
[J]. JOURNAL OF CATALYSIS, 2006, 239 (02) : 501 - 506
[3] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method
Anisimov, VI
Aryasetiawan, F
Lichtenstein, AI
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) : 767 - 808
[4] [Anonymous], ACTA CRYSTALLOGR A
[5] [Anonymous], IRREDUCIBLE REPRESEN
[6] [Anonymous], 1972, The Mathematical Theory of Symmetry in Solids
[7] New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
Belsky, A
Hellenbrandt, M
Karen, VL
Luksch, P
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 : 364 - 369
[8] Pareto-optimal alloys
Bligaard, T
Jóhannesson, GH
Ruban, AV
Skriver, HL
Jacobsen, KW
Norskov, JK
[J]. APPLIED PHYSICS LETTERS, 2003, 83 (22) : 4527 - 4529
[9] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
BLOCHL, PE
JEPSEN, O
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
[10] A fully integrated high-throughput screening methodology for the discovery of new polyolefin catalysts: Discovery of a new class of high temperature single-site group (IV) copolymerization catalysts
Boussie, TR
Diamond, GM
Goh, C
Hall, KA
LaPointe, AM
Leclerc, M
Lund, C
Murphy, V
Shoemaker, JAW
Tracht, U
Turner, H
Zhang, J
Uno, T
Rosen, RK
Stevens, JC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (14) : 4306 - 4317

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