Abstract:The vacuum slab models of crystal faces (0-11),(-101),(110) and (-1-10) in WO3 crystal were calculated by the molecular simulation software Material Studio7.0,and the total energy, surface energy and electronic structure were calculated by CASTEP program.Using the Morphology program,the growth habits of WO3 crystal and the slab model of each crystal face were predicted by BFDH rule.The results of calculation show that the energy stability of WO3 crystal is poor in the process of crystal growth when face (110) is the mainly unfold face ,while the energy state of the WO3 crystal would be stable when face (0-11) is mainly unfolded.The front valence electron of face (110) with the smallest Fermi energy is not active, and there is relative stability of electronic structure dynamic.The front valence electron of face (-1-10) with the highest Fermi energy is active, which means there is activity point on this face that can be bonded to crystal growth martix.The slab model of face (0-11) has the smallest minimum energy region width and the largest state density peak value,which indicates the inner electron is relatively stable.The predicate results of the BFDH rule show that the growth habit of the WO3 crystal is consist with the slab model，and tends to grow to cubic crystal.In addition,the most important growth faces in WO3 crystal are (001) and (00-1).