The grain boundary mobility tensor.


Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104; [Email]


The grain-boundary (GB) mobility relates the GB velocity to the driving force. While the GB velocity is normally associated with motion of the GB normal to the GB plane, there is often a tangential motion of one grain with respect to the other across a GB; i.e., the GB velocity is a vector. GB motion can be driven by a jump in chemical potential across a GB or by shear applied parallel to the GB plane; the driving force has three components. Hence, the GB mobility must be a tensor (the off-diagonal components indicate shear coupling). Performing molecular dynamics (MD) simulations on a symmetric-tilt GB in copper, we demonstrate that all six components of the GB mobility tensor are nonzero (the mobility tensor is symmetric, as required by Onsager). We demonstrate that some of these mobility components increase with temperature, while, surprisingly, others decrease. We develop a disconnection dynamics-based statistical model that suggests that GB mobilities follow an Arrhenius relation with respect to temperature T below a critical temperature [Formula: see text] and decrease as [Formula: see text] above it. [Formula: see text] is related to the operative disconnection mode(s) and its (their) energetics. For any GB, which disconnection modes dominate depends on the nature of the driving force and the mobility component of interest. Finally, we examine the impact of the generalization of the mobility for applications in classical capillarity-driven grain growth. We demonstrate that stress generation during GB migration (shear coupling) necessarily slows grain growth and reduces GB mobility in polycrystals.


grain boundary,grain growth,materials science,molecular dynamics,thermodynamics,

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