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Crystals 2016, 6(2), 18; doi:10.3390/cryst6020018

Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases

Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, 44801 Bochum, Germany
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Author to whom correspondence should be addressed.
Academic Editor: Duc Nguyen-Manh
Received: 5 November 2015 / Revised: 22 January 2016 / Accepted: 25 January 2016 / Published: 2 February 2016
(This article belongs to the Special Issue Intermetallics)
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Abstract

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. View Full-Text
Keywords: intermetallics; transition metals; topologically close-packed phases; bond-order potentials intermetallics; transition metals; topologically close-packed phases; bond-order potentials
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Hammerschmidt, T.; Ladines, A.N.; Koßmann, J.; Drautz, R. Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases. Crystals 2016, 6, 18.

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