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

By J. Yasi, L. Hector, Jr., Dallas R. Trinkle Department of Physics, U. I. Urbana-Champaign, General Motors RD Center, Department of Materials Science, Engineering. 2010

379 citations recorded by the source corpus.

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.

Subfields: Biomaterials, Materials Chemistry, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/333b563b17651ade7ced48fe290f53d001ff9e21

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In Materials Chemistry

1. C. Varvenne
2. David Rodney
3. F. Willaime
4. M. Ghazisaeidi
5. E. Clouet
6. L. Ventelon

In Mechanical Engineering

1. M. Ghazisaeidi
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4. C. Varvenne
5. David Rodney
6. F. Willaime
7. E. Clouet
8. L. Ventelon

Citations in the corpus

• Solid solution strengthening theories of high-entropy alloys (2019, background): “Accurate knowledge or modeling of the dislocation core structure is usually important for plasticity [49], and in particular has been underlined in the context of solute strengthening in dilute alloys, by various authors [13, 14, 21, 25, 45, 50, 51].”
• Ab initio modeling of dislocation core properties in metals and semiconductors (2017, methodology): “Direct ab initio calculations of the interaction between a solute atom and an edge [215] or a screw dislocation [75,91,188,215] have been performed.”