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采用密度泛函理论DFT计算白钨矿晶体5个晶面的表面能,预测白钨矿晶体常见的暴露面。预测分析表明,{112}和{001}解理面及{112}晶面是白钨矿晶体的3个主要暴露面,与文献报道的及XRD单晶衍射实验结果一致。较{001}面方向,沿{112}面层间更容易产生解理,可能与这两个晶面方向的层间距差异有关。采用AFM研究3个常见暴露面的表面形貌。研究表明,{112}解理面最光滑,粗糙度最小;在{001}解理面上高度约10nm的台阶依次排列。采用接触角测量的方法研究3个暴露面的润湿性,并计算其表面能。计算所得的表面能数据与DFT计算值大小顺序一致。
Density functional theory (DFT) was used to calculate the surface energy of the 5 planes of scheelite crystals and predict the common exposed surface of scheelite crystals. Predictive analysis shows that the {112} and {001} cleavage planes and {112} planes are the three major exposed surfaces of scheelite crystals, which are consistent with the reported results of XRD and single crystal diffraction experiments. Cleavage is more likely to occur along the {112} plane than in the {001} plane, which may be related to the difference in layer spacing between the two planes. AFM was used to study the surface morphology of three common exposed surfaces. The results show that the {112} cleavage plane is the most smooth and the roughness is the smallest. The order of the {001} cleavage plane is about 10nm. The wettability of three exposed surfaces was studied by the method of contact angle measurement, and the surface energy was calculated. Calculated surface energy data and DFT calculated values ?? in the same order of magnitude.