Abstract
Patterning is a familiar approach for imparting novel functionalities to free surfaces. We extend the patterning paradigm to interfaces between crystalline solids. Many interfaces have non-uniform internal structures comprised of misfit dislocations, which in turn govern interface properties. We develop and validate a computational strategy for designing interfaces with controlled misfit dislocation patterns by tailoring interface crystallography and composition. Our approach relies on a novel method for predicting the internal structure of interfaces: rather than obtaining it from resource-intensive atomistic simulations, we compute it using an efficient reduced order model based on anisotropic elasticity theory. Moreover, our strategy incorporates interface synthesis as a constraint on the design process. As an illustration, we apply our approach to the design of interfaces with rapid, 1-D point defect diffusion. Patterned interfaces may be integrated into the microstructure of composite materials, markedly improving performance.
Highlights
Patterning is a familiar approach for imparting novel functionalities to free surfaces
Such interfaces contain misfit dislocations of unlike character and asymmetric arrangement[19,22,28,34]. They provide an opportunity for rigorous validation of our Reduced order mesoscale model (ROMM). They are convenient for atomistic simulations because embedded atom method (EAM)[39] potentials are available for several FCC/BCC binaries
We presented a strategy for rapid computational design of interfaces with tailored misfit dislocation patterns
Summary
Patterning is a familiar approach for imparting novel functionalities to free surfaces. Interface crystallography and composition are the natural ‘‘design space’’ for such interfaces because they govern the misfit dislocation pattern This pattern, in turn, determines interface properties such as impurity precipitation[13,14,15], point defect mobility[16,17,18], and shearing resistance[19,20]. Misfit dislocation patterns may be predicted using atomic-level interface models[19,21,22] We view this approach as a well-posed ‘‘forward problem.’’ By contrast, interface design—i.e., finding the interface that yields a desired misfit dislocation pattern—is an ‘‘inverse problem’’23. In principle, it may be solved by repeatedly executing the forward problem over the design space. We use our ROMM to design interfaces that exhibit rapid, 1-D diffusion of point defects
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