Fig. 2: Grain boundary structure and energy profile analysis of LiAlO2.
From: Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8
a Perspective view of the grain boundary between the top and bottom grains of LiAlO2, where the top grain is rotated by 95°, 36°, and −106° and the bottom grain by 90°, −30°, and 145° about the x, y, and z axes, respectively. The region between the dashed lines represents the grain boundary core. b Average potential energy of Li atoms along the Z-axis, perpendicular to the interfaces, as a function of the distance from the central interface calculated from the Buckingham potential (red solid line) and the ReaxFF potential (black solid line).
