Nanopolycrystalline materials; a general atomistic model for simulation

Physical Chemistry Chemical Physics : PCCP
Dean C SayleThi X T Sayle

Abstract

We present a general strategy for generating full atomistic models of nanopolycrystalline materials including bulk and thin film. In particular, models for oxide nanoparticles were constructed using simulated amorphisation and crystallisation and used to populate a library of oxide nanoparticles (amorphous and crystalline) with different radii. Nanoparticles were then taken from this library and positioned, within a specific volume, using Monte Carlo techniques, to facilitate a tight-packed structure. The grain-size distribution of the polycrystalline material was controlled by selecting particular sized nanoparticles from the library. The (randomly oriented) grains facilitated a polycrystalline oxide, which comprised a network of general grain-boundaries. To help validate the model, gas diffusion through the (polycrystalline) oxide material was then simulated and the activation energy calculated directly. Specifically, we explored He transport in UO(2), which is an important material with respect to both civilian and military applications. We found that He transport proceeds much faster through the grain-boundary and grain-junction network compared with intracrystalline UO(2) regions, in accordance with experiment.

References

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Sep 19, 2002·Journal of the American Chemical Society·Dean C SayleGraeme W Watson
Aug 29, 2003·Nature·Hengzhong ZhangJillian F Banfield
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Oct 30, 2004·Chemical Communications : Chem Comm·Thi X T SayleDean C Sayle
Feb 11, 2005·Journal of the American Chemical Society·Stefano Piana, Julian D Gale
Jun 10, 2006·Science·Xiangdong FengYie-Shein Her
Jun 6, 2007·Journal of the American Chemical Society·Dean C SayleThi X T Sayle
Jan 7, 2005·Physical Chemistry Chemical Physics : PCCP·Dean C SayleThi X T Sayle

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Citations

Feb 4, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·T NeuhausH Löwen

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