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Atomic-scale buckling defects in layered crystalline materials
Gruber, Jacob
Gruber, Jacob
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2024
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2025-11-26
Abstract
This dissertation presents a case for atomic-scale buckling to act as a novel deformation mechanism in layered crystalline solids, primarily utilizing atomistic simulation. When individual layers are isolated as 2D materials from 3D layered crystalline solids, a wide range of compositions exhibit a propensity for buckling and folding. While isolated 2D layers are known to bend and fold, however, the potential for bending of layers in analogous 3D materials has not been fully explored. Atomistic simulations, primarily in graphite, reveal that individual layers maybe buckle in response to compressive strains within the basal planes, which dramatically reduces energy compared to linear elastic strain. These buckling defects, referred to as ripplocations, cannot be easily explained within the framework of dislocation plasticity. While initially conceived as an alternative line defect to dislocations, instead ripplocations afford a more general interpretation as a volume defect, in which the buckling of layers within a region of material transfers strain from the basal planes to a more favorable plane-normal direction. Localized bucking occurs when the linear elastic compressive strain energy within the layer surpasses the alternative energy contributions from buckling and the associated strain field projected to the surrounding lattice. This model suggests that ripplocations form most easily in materials with significant elastic anisotropy, where the plane normal direction is softer than directions within the basal planes. Stiff, elastically isotropic, layered crystalline solids, however, also exhibit stable buckled configurations. This suggests that the buckling of individual layers has the potential to act as a deformation mechanism in many layered crystalline solids.
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