| AFLOWLIB.ORG: a Distributed Materials Properties Repository from High-throughput Ab initio Calculations |
15 Nov 2011 |
12 pages |
| Authors:
Stefano Curtarolo; Wahyu Setyawan; Shidong Wang; Junkai Xue; Kesong Yang; Richard H Taylor; Gus L Hart; Stefano Sanvito; Marco B Nardelli; Natalio Mingo; Ohad Levy; DUKE UNIV DURHAM NC DEPT OF MECHANICAL ENGINEERING AND MATERIALS SCIENCE
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 | 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 ... |
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| AFLOW: An Automatic Framework for High-throughput Materials Discovery |
14 Nov 2011 |
13 pages |
| Authors:
Stefano Curtarolo; Wahyu Setyawan; Gus L Hart; Michal Jahnatek; Roman V Chepulskii; Richard H Taylor; Shidong Wang; Junkai Xue; Kesong Yang; Ohad Levy; DUKE UNIV DURHAM NC DEPT OF MECHANICAL ENGINEERING AND MATERIALS SCIENCE
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| 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 ... |
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| Density Functional Study of the L1(0-alpha)IrV Transition in IrV and RhV |
03 Jun 2010 |
23 pages |
| Authors:
Michael J Mehl; Gus L Hart; Stefano Curtarolo; NAVAL RESEARCH LAB WASHINGTON DC MATERIAL SCIENCE AND TECHNOLOGY DIV
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| Both IrV and RhV crystallize in the IrV structure, with a transition to the higher symmetry L10 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the IrV structure. The transition has long been thought to be second order, with a simple doubling ... |
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| Density Functional Study of the L10-alphaIrV Transition in IrV and RhV |
03 Jun 2010 |
23 pages |
| Authors:
Michael J Mehl; Gus L Hart; Stefano Curtarolo; NAVAL RESEARCH LAB WASHINGTON DC
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| Both IrV and RhV crystallize in the alpha IrV structure, with a transition to the higher symmetry L1(sub 0) structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the IrV structure. The transition has long been thought to be second order, with a ... |
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