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Issue 33, 2015
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Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

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Abstract

Alkaline earth hexaborides are thermoelectric materials with unique thermophysical properties that have a broad variety of applications with great potential for new uses in fields such as light-weight armor development, gas storage, and n-type thermoelectrics. In this work, we introduce a modeling framework to simulate the basic mechanical behavior of these materials with molecular dynamics. We use a combination of density functional theory, molecular dynamics, and optimization methods to produce a set of interatomic potentials which can describe accurately the equilibrium energetics and mean-square displacements of atoms within these bulk hexaborides. The model works particularly well for hexaborides with large cations.

Graphical abstract: Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

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Publication details

The article was received on 16 May 2015, accepted on 15 Jul 2015 and first published on 17 Jul 2015


Article type: Paper
DOI: 10.1039/C5TC01398D
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Citation: J. Mater. Chem. C, 2015,3, 8649-8658
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    Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

    K. M. Schmidt, A. B. Buettner, O. A. Graeve and V. R. Vasquez, J. Mater. Chem. C, 2015, 3, 8649
    DOI: 10.1039/C5TC01398D

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