Mass Transport in Ceramics


Research Areas:

Link Atomistic to Continuum 
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CG Simulation of Dislocations 
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Multiscale Thermal Transport 
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Dislocation-Interface Interactions 
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Bio-inspired Composites 
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Materials under Irradiations
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Brittle-to-Ductile Fracture
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High-pressure Phase Transitions
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Nanostructured Ceramics 


61Nanostructured ceramics and oxides have been of great interest because of their potential technological applications. For example, nanocrystalline SiC (nc-SiC) has been widely applied in high-temperature structural and electronic components, nanocrystalline oxides finds a great application in thermal management device. However, the application of nc-SiC has been severely limited by its poor fracture toughness, and the performance of nanostructured oxides employed in thermal management device also needs to be further improved due to its limited thermal conductivity.  Fortunately, experimental results showed that the properties of nanostructured ceramics could be engineered through optimizing the chemical composition and microstructure of grain boundaries (GBs). The conventional nc-SiC was significantly toughened by incorporating aluminium, boron, carbon, or the rare-earth oxide (Y2O3) additions into the GBs (figures as shown above). Nevertheless, such a GB engineering approach, i.e., optimizing the chemical composition and microstructure of GBs in nanostructured ceramics for desired properties, is still at a "trial and error" stage up to date. 


In our group, we developed the concurrent atomistic-continuum (CAC) model (figures as shown above) to incorporate chemical composition as well as a variety of microstructure into one multiscale computer model, and in turn, to computationally tune the microstructures for the desired mechanical, thermal and mass transport properties in nanostructured materials from the atomic to the macroscopic level.  The following figures demonstrate the applicability of our CAC models to measure the fracture toughness of nc-SiC with boron and nitrogen on the GB (figures in the left column as shown below), and to calibrate the grain-size dependent thermal conductivity of nanocrystalline silicon (figures in the right column as shown below).   

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 References:

  • Xiong, L. and Chen, Y., 2008. Effects of Dopants on the Mechanical Properties of Nanocrystalline Silicon Carbide Thin Film, Computer Modeling in Engineering and Sciences, 24, 203-213.

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