Atomistic Simulation of the Structural, Thermodynamic, and Elastic Properties of Li2TiO3

Lithium-based ceramics, such as lithium metatitanate, have been proposed for adoption in the breeder blanket region of a fusion reactor. In this article, we report a combination of empirical and density functional theory (DFT) simulations employing “on-the-fly” pseudopotentials for Li2TiO3. The smoo...

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Veröffentlicht in:	Journal of physical chemistry. C 2011-11, Vol.115 (44), p.21874-21881
Hauptverfasser:	Murphy, Samuel T, Zeller, Philippe, Chartier, Alain, Van Brutzel, Laurent
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Electron Transport, Optical and Electronic Devices, Hard Matter
Online-Zugang:	Volltext
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