Predictive modeling of strength from first-principles electronic structure methods offers great promise to inform Mg alloy design. Simulating the mechanical behavior for new alloys requires an understanding of mechanisms for deformation at atomic-length scales, with accurate chemistry, extended to larger length- and time-scales. To design ductile Mg alloys, we identify solutes that strengthen basal slip and increase cross-slip. First-principles modeling of dislocations predict dislocation motion under stress through a field of solutes at a finite temperature. First-principles flexible boundary conditions compute accurate core structures of basal and prismatic dislocations, and dislocation/solute interactions. We develop new models to predict the solute-strengthening for basal dislocations; cross-slip from basal- to prismatic-slip for $α$-type screw dislocations; and cross-slip stress with solutes. First-principles data provides insight into the response of dislocations to solutes and quantitative data to build new predictive models.
CITATION STYLE
Trinkle, D. R., Yasi, J. A., & Hector, L. G. (2011). Predicting Mg Strength from First-Principles: Solid-Solution Strengthening, Softening, and Cross-Slip. In Magnesium Technology 2011 (pp. 13–15). Springer International Publishing. https://doi.org/10.1007/978-3-319-48223-1_4
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