Computer simulation of 〈01l〉 tilt grain boundaries in nickel oxide

Abstract

Abstract Abstract A series of 〈011〉 symmetric tilt grain boundaries in nickel oxide has been studied using a static-lattice atomistic simulation method. The energy as a function of misorientation angle shows a deep cusp at the (1I1) interface (70·5°) which corresponds to a coherent twin structure. The lower angle orientations (1I1), (12) and (133) have relatively close-packed structures, while the higher-angle (2I1), (3I1) and (4I1) orientations contain arrays of open pipes in the boundary. These are analogous to the structures found for the (001) grain boundaries and may be responsible for the enhanced, anisotropic diffusion properties.