Diamond and cubic boron nitride films have already been applied practically be- cause of their excellent properties. The specific orientations of the films have spe- cial meaning on their application in optics and microelectronics fields. In this paper, the relative electron density differences of the interface between the different crystal planes of silicon substrate and those of diamond and cubic boron films are calculated with the empirical electron theory in solids and molecules. Analyses on the calculation results show that in the range of the researched films, the smaller the relative electron density difference between the film and the substrate is, the stabler the film is in thermodynamics. Therefore, the electron density difference is the essential factor of determining the orientation of the texture and heteroepitaxy of the films. The deductions accord well with the experimental facts. The calcula- tion methods and the theory not only provide a new angle of view for the research of the growth mechanism of diamond film and cubic boron nitride film on the sili- con substrate, but also provide a possible direction for the prediction of the orien- tation of other films.
Because of its excellent properties, zirconia ceramics has already been widely applied. Its phase transformation affects its properties. The research on the mechanism of its phase transformation is very important to control the phase transformation as well as its properties. The valence electron structure of cubic zirconia, tetragonal zirconia and monoclinic zirconia are calculated with the em-pirical electron theory in solids and molecules in this paper. The results show that the total numbers of the covalent electron pairs which form their strong bond framework are 3.19184, 3.45528 and 3.79625, respectively. According to the view-point of the C-Me segregating theory in solid alloys, it can be deduced that the phase transformation order of zirconia should be liquid phase→cubic phase→tetragonal phase→monoclinic phase. The deduction from valence electron struc-ture is completely in accordance with the experimental results, so the electron theory of phase transformation in alloys can be expanded to ceramics materials.
Based on the empirical electron surface model (EESM),the covalent electron density of dangling bonds (CEDDB) was calculated for various crystal planes of gold,and the surface energy was calculated further.Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface.The calculated surface energy is in agreement with experimental and other theoretical values.The calculated surface energy of the close-packed (111) surface has the lowest surface energy,which agrees with the theoretical prediction.Also,it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces.Therefore,CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.
