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

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• 作者：Samuel T. Murphy ; Philippe Zeller ; Alain Chartier ; Laurent Van Brutzel
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：November 10, 2011
• 年：2011
• 卷：115
• 期：44
• 页码：21874-21881
• 全文大小：913K
• 年卷期：v.115,no.44(November 10, 2011)
• ISSN：1932-7455

文摘

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 鈥渙n-the-fly鈥?pseudopotentials for Li₂TiO₃. The smoothing parameters of the plane-wave pseudopotentials were optimized to ensure an appropriate level of precision for determination of structural, thermodynamic, and elastic properties. As the elastic properties of lithium metatitanate are not well-known, the efficacy of the DFT simulations employing the new pseudopotentials was explored using Li₂O and TiO₂ where experimental data are available. These pseudopotentials are then used to investigate the three intermediate temperature phases of Li₂TiO₃ (i.e., C2/c, C2/m, and P3₁12). Finally, we examine the elastic properties of Li₂TiO₃ using both DFT and an empirical potential model and find it to be, irrespective of space group, more resistant to deformation than other promising ceramic breeder materials.