A broad classification of solids in terms of their mechanical behavior would characterize them as brittle or ductile. While there is no doubt that ultimately this behavior is due to processes at the atomistic level, the link between these processes and their macroscopic manifestation is difficult to establish. Phenomenological theories that try to address this link must rely on microscopic parameters, the values of which are beyond their scope. Here we review recent efforts to employ firstprinciples electronic structure calculations in order to determine important physical quantities which, in conjunction with phenomenological theories, can provide insight into brittle versus ductile behavior. We apply this approach to cases of intrinsic interest, such as silicon, the prototypical brittle solid, as well as in cases of practical interest, such as the improvement of ductility in molybdenum disilicide, a material of potential usefulness in improved turbine blades. Current indications are that this combination of techniques can serve as powerful qualitative predictive tool for the dependence of mechanical behavior on the microscopic structure and chemical composition of a solid.
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