Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (TCP) phases as obtained from density-function...
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doaj-78624fff48554680aaddea6c9270336c2020-11-24T23:07:07ZengMDPI AGCrystals2073-43522016-02-01621810.3390/cryst6020018cryst6020018Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed PhasesThomas Hammerschmidt0Alvin Noe Ladines1Jörg Koßmann2Ralf Drautz3Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, 44801 Bochum, GermanyAtomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, 44801 Bochum, GermanyAtomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, 44801 Bochum, GermanyAtomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, 44801 Bochum, GermanyThe moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (TCP) phases as obtained from density-functional theory (DFT) calculations. We apply the moments to establish a measure for the difference between two crystal structures and to characterize volume changes and internal relaxations. The second moment provides access to volume variations of the unit cell and of the atomic coordination polyhedra. Higher moments reveal changes in the longer-ranged coordination shells due to internal relaxations. Normalization of the higher moments leads to constant (A15,C15) or very similar (χ, C14, C36, μ, and σ) higher moments of the DFT-relaxed TCP phases across the 4d and 5d transition-metal series. The identification and analysis of internal relaxations is demonstrated for atomic-size differences in the V-Ta system and for different magnetic orderings in the C14-Fe 2 Nb Laves phase.http://www.mdpi.com/2073-4352/6/2/18intermetallicstransition metalstopologically close-packed phasesbond-order potentials |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Thomas Hammerschmidt Alvin Noe Ladines Jörg Koßmann Ralf Drautz |
spellingShingle |
Thomas Hammerschmidt Alvin Noe Ladines Jörg Koßmann Ralf Drautz Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases Crystals intermetallics transition metals topologically close-packed phases bond-order potentials |
author_facet |
Thomas Hammerschmidt Alvin Noe Ladines Jörg Koßmann Ralf Drautz |
author_sort |
Thomas Hammerschmidt |
title |
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases |
title_short |
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases |
title_full |
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases |
title_fullStr |
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases |
title_full_unstemmed |
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases |
title_sort |
crystal-structure analysis with moments of the density-of-states: application to intermetallic topologically close-packed phases |
publisher |
MDPI AG |
series |
Crystals |
issn |
2073-4352 |
publishDate |
2016-02-01 |
description |
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (TCP) phases as obtained from density-functional theory (DFT) calculations. We apply the moments to establish a measure for the difference between two crystal structures and to characterize volume changes and internal relaxations. The second moment provides access to volume variations of the unit cell and of the atomic coordination polyhedra. Higher moments reveal changes in the longer-ranged coordination shells due to internal relaxations. Normalization of the higher moments leads to constant (A15,C15) or very similar (χ, C14, C36, μ, and σ) higher moments of the DFT-relaxed TCP phases across the 4d and 5d transition-metal series. The identification and analysis of internal relaxations is demonstrated for atomic-size differences in the V-Ta system and for different magnetic orderings in the C14-Fe 2 Nb Laves phase. |
topic |
intermetallics transition metals topologically close-packed phases bond-order potentials |
url |
http://www.mdpi.com/2073-4352/6/2/18 |
work_keys_str_mv |
AT thomashammerschmidt crystalstructureanalysiswithmomentsofthedensityofstatesapplicationtointermetallictopologicallyclosepackedphases AT alvinnoeladines crystalstructureanalysiswithmomentsofthedensityofstatesapplicationtointermetallictopologicallyclosepackedphases AT jorgkoßmann crystalstructureanalysiswithmomentsofthedensityofstatesapplicationtointermetallictopologicallyclosepackedphases AT ralfdrautz crystalstructureanalysiswithmomentsofthedensityofstatesapplicationtointermetallictopologicallyclosepackedphases |
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