CASTEP Calculation of Surface Energy of α-Al_2O_3

摘要

First principles calculations were run on bulk and the (110), (001), (012), (113) surfaces of α-Al_2O_3 in order to examine the growth habit of α-Al_2O_3 crystals. The Materials Studio package was used, specifically the program CASTEP, utilizing Perdew Burke Ernzerh of exchange-correlation pseudo-potentials. The calculation results shows that the ranking of the face energy on different crystal face are E_((001))< E_((113))< E_((002))< E_((110)) which is in good agreement with experiment phenomenon observed that the ranking of the growth rates of different crystal faces are V_((001))< V_((113))< V_((002))< V_((110)).