First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties

Published on Oct 1, 2010in Acta Materialia8.203
· DOI :10.1016/J.ACTAMAT.2010.06.045
Joseph A. Yasi6
Estimated H-index: 6
(UIUC: University of Illinois at Urbana–Champaign),
Louis G. Hector57
Estimated H-index: 57
(GM: General Motors),
Dallas R. Trinkle31
Estimated H-index: 31
(UIUC: University of Illinois at Urbana–Champaign)
Sources
Abstract
Abstract Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute/dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment of chemical bonding. Here, we focus on strengthening of Mg, the lightest of all structural metals and a promising replacement for heavier steel and aluminum alloys. Elasticity theory, which is commonly used to predict the requisite solute/dislocation interaction energetics, is replaced with quantum-mechanical first-principles calculations to construct a predictive mesoscale model for solute strengthening of Mg. Results for 29 different solutes are displayed in a “strengthening design map” as a function of solute misfits that quantify volumetric strain and slip effects. Our strengthening model is validated with available experimental data for several solutes, including Al and Zn, the two most common solutes in Mg. These new results highlight the ability of quantum-mechanical first-principles calculations to predict complex material properties such as strength.
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(Received 21 September 2007; published 31 January 2008)The strain field of isolated screw and edge dislocation cores in aluminum are calculated using density-functional theory and a flexible boundary condition method. Nye tensor density contours and differentialdisplacement fields are used to accurately bound Shockley partial separation distances. Our results of 5–7.5 A˚ (screw) and 7.0–9.5 A˚ (edge) eliminate uncertainties resulting from the wide range of previousresults based on Peierls-Nabarro a...
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