Analyze the Growth Habit of Mullite Nanocomposites by First-Principles Calculations

The plane surface energy of the mullite crystals (001), (010), (100) and (-100) is comparative calculated by using first-principles plane-wave pseudopotential method and the open hydrothermal system preparing mullite phase crystal test conditions. Also the plane growth habits can be predicted according to the results. The result shows that: the descending order of the mullite crystal surface energy is: E(001) > E(010) > E(-100) > E(100). On the basis of Cune-Woolf principle, the surface energy of mullite crystals (001) surface is the maximum and growth rate is the fastest. Thus the (001) crystal face is growth surface habits of mullite phase crystal. Crystal growth morphology mostly extends in one direction.