Connecting atomistic and experimental estimates of ideal strength

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Abstract
The ideal strength is the minimum stress required to plastically deform an infinite defect-free crystal and is an upper bound to the strength of a real crystal. Disturbingly, however, the best available experimental estimates of the ideal strengths of tungsten and molybdenum are 25–50 % above the values predicted by recent ab initio density-functional calculations. This work resolves this discrepancy by extending the theoretical calculations to account for the triaxial state of stress seen in the nanoindentation experiments and by adjusting the experimental values to account for the crystallography of loading and the nonlinearity of the elastic response at large strains. Although an implicit assumption in many discussions of mechanical properties is that the ideal strength is not experimentally observable, as the true strength of most materials is limited by lattice defects, the close agreement between corrected experimental and theoretical estimates of ideal strength suggests that the ideal strength of some materials can be observed directly using nanoindentation.