MOLECULAR-DYNAMICS STUDY ON THE STABILITY OF GAMMA-AL2O3 SURFACES

Molecular dynamics method was applied to investigate the structure and stability of gamma-Al2O3 surface with reference to three plane indice s, namely, (100), (110), and (111). Analyses of coordination number sh ows that surface tetrahedral Al's were found to have more mobility tha n octahedral Al's. The largest change of the coordination number was o bserved in the (111) surface, which matches with the largest relaxatio n energy. The relaxation energies of (100) and (110) surfaces were fou nd to be almost equal, and the stability of the octahedral Al's in the se surfaces were compared from the analyses of the coordination number s. (C) 1998 Elsevier Science B.V. All rights reserved.