The microscopic structures and bonding properties of Y-doped and undoped

(01•8)/[04•1]/180° (Σ37) grain boundaries in alumina were investigated by using

an ab initio method. The formation energy of the grain boundary and the

segregation energy of Y to the grain boundary were determined. Electronic

structures, potential distributions, bond orders and effective charges of Y-doped

and undoped Σ37 grain boundary systems were calculated. The results revealed

that the higher strength of the Y-O bond over the Al-O bond could be attributed to

the hybridization of Y(4p, 3d) with O(2s). Dopant Y also caused a change in

potential distribution in the grain boundary region; thereby further affecting the

transport properties of the ceramic.

Structure and Bonding Properties of Y Doped Σ37 Grain Boundary in Alumina.

Y.B.Wang, G.Zhang, M.J.Liu, X.L.Chen, J.Chen: Chinese Physics B, 2009, 18[3],

1181-7