کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1288784 | 973274 | 2011 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Effect of particle size on the phase behavior of Li-intercalated TiO2-rutile Effect of particle size on the phase behavior of Li-intercalated TiO2-rutile](/preview/png/1288784.png)
With the aid of ab initio calculations, we compare the phase behavior upon lithiation of rutile particles of different sizes and morphologies. A rationale for the differences in their structural behavior is provided by combining concepts from Crystal Field Theory and semi-empirical concepts, such as bond length variation, minimal volume expansion, with accounts for the effects of diffusion and the anisotropy of the Li-distribution. It is shown that the phase behavior of spaghetti-like nano-particles differs from bulk rutile as a result of an extended single phase insertion domain and increased disorder of Li-ions. As Li-ions strive to minimize their repulsions by increasing their mutual separation a regular network of Li-ions is formed, being a precursor to the transformation of the rutile host lattice into spinel.
Journal: Journal of Power Sources - Volume 196, Issue 16, 15 August 2011, Pages 6898–6901