Deformation of NiAl single crystals was studied using finite element analysis to investigate the modes of localized deformation. Constitutive parameters and hardening characteristics of the active slip systems were estimated by comparing numerical simulation results with experimental results. Deformation of tensile specimens of NiAl single crystal was simulated when loaded along different crystal orientations to understand the deformation mechanism that results in various localized modes of deformation. In particular, the formation of shear bands and kink bands was studied and the material and geometric characteristics that influence the formation of such localization were investigated.

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