Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation

Abstract Molecular dynamics simulations were used to study the effect of applied force and grain boundary misorientation on grain boundary sliding in aluminum at 750 K. Two grains were oriented with their 〈1 1 0〉 axes parallel to their boundary plane and one grain was rotated around its 〈1 1 0〉 axis to various misorientation angles. For any given misorientation, increasing the applied force leads to three sliding behaviors: no sliding, constant velocity sliding and a parabolic sliding over time. The last behavior is associated with disordering of atoms along the grain boundary. For the second sliding behavior, the constant sliding velocity varied linearly with the applied stress. A linear fit of this relationship did not intersect the stress axis at the origin, implying that a threshold stress for sliding exists. This threshold stress was found to decrease with increasing grain boundary energy. The ramifications of this finding for modeling grain boundary sliding in polycrystals are discussed.