Adsorption of boron and its relationship with morphologies of TiC

摘要

First-principle calculations were performed to study the adsorption of boron and its relationship with the morphologies of Ti C.It is found that although the adsorption of boron on all the low-index Ti C crystal planes is thermally favorable,it will be adsorbed more easily by C-terminated {111} and {011} planes,while less possible to be adsorbed by {001}.The study of the formation of B–B clusters indicates that the distribution of boron adatoms on C-terminated(111) and {011} planes will be more uniform,and the diffusion of the adatom further confirms the above results.According to the geometry relationship and growth rate of different crystal planes,it is deduced that the adsorption of boron on Ti C will seriously impede the growth of {111} and {011} planes,which can make Ti C grow into hexagonal platelets.