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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 412CASTEP Calculation of Surface Property of Mullite...

CASTEP Calculation of Surface Property of Mullite Composites and Analysis of Crystal Growth Habit

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Abstract:

According to the conditions of preparation of mullite composites by open-system hydrothermal crystallization method, surface energies of mullite crystal were calculated by the first principle plane pseudo-potential. Growth habit plane of mullite composites was also discussed and analyzed. The calculation results demonstrate that surface energies of (001), (010), (100), (210) and (120) of mullite crystal are 0.337KeV•nm^-2, 0.029KeV•nm^-2, 0.027KeV•nm^-2, 0.032KeV•nm^-2, 0.037KeV•nm^-2, respectively. That is to say, the surface energies of mullite crystal follow the order of (001) >> (210) > (120) > (100) > (010). It is also found that E₍₀₀₁₎ is much larger than others. According to Curie-Wulff principle, growth rate of crystal face is directly proportional to its surface energy, which shows that growth rate of mullite crystal in (001) direction is the fastest and mullite crystal is favorable for one-dimensional growth to columnar.

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Chinese Ceramics Communications II

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Periodical:

Advanced Materials Research (Volume 412)

Pages:

432-435

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.412.432

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Online since:

November 2011

Authors:

Wei Wang, Nan Chun Chen, Quan Hong Li, Xin Tang

Keywords:

First-Principle, Growth Rate, Mullite, Surface Energy

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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