Surface energies of five different surfaces of scheelite crystal were calculated using density functional theory （DFT）. Based on the calculation results, the predominantly exposed surfaces in the morphologies of sch...Surface energies of five different surfaces of scheelite crystal were calculated using density functional theory （DFT）. Based on the calculation results, the predominantly exposed surfaces in the morphologies of scheelite crystals were predicted. {112} and {001} cleavage surfaces and {112} crystal surface are the commonly exposed surfaces, which are consistent with both previous literatures and the present experimental observations based on the XRD. Cleavage generates more easily along {112} surfaces than along {001} surfaces due to their different interlayer spacings. The surface roughness and appearance of different predominantly exposed surfaces were then investigated using AFM. The roughness of smooth {112} cleavage surface is the lowest among these three surfaces. On {001} cleavage surface, terraces are flat and separated by steps of about 10 nm in height. Subsequently, contact angle measurements were adopted to evaluate the wettability and surface energies of these surfaces. The surface energies evaluated directly correspond to the trend calculated with DFT.展开更多
基金Project(50831006)supported by the National Natural Science Foundation of ChinaProject(CX2011B122)supported by Hunan Provincial Innovation Foundation for Postgraduate,ChinaProject(2012BAB10B05)supported by the National Key Technologies R&D Program of China
文摘Surface energies of five different surfaces of scheelite crystal were calculated using density functional theory （DFT）. Based on the calculation results, the predominantly exposed surfaces in the morphologies of scheelite crystals were predicted. {112} and {001} cleavage surfaces and {112} crystal surface are the commonly exposed surfaces, which are consistent with both previous literatures and the present experimental observations based on the XRD. Cleavage generates more easily along {112} surfaces than along {001} surfaces due to their different interlayer spacings. The surface roughness and appearance of different predominantly exposed surfaces were then investigated using AFM. The roughness of smooth {112} cleavage surface is the lowest among these three surfaces. On {001} cleavage surface, terraces are flat and separated by steps of about 10 nm in height. Subsequently, contact angle measurements were adopted to evaluate the wettability and surface energies of these surfaces. The surface energies evaluated directly correspond to the trend calculated with DFT.
