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Electronic origins of stacking fault energy in magnesium alloys: a descriptor from charge redistribution density
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DOI：10.1080/21663831.2026.2704664.png)
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Abstract
En 中文
The modulation of stacking fault energy (SFE) by solute-induced charge redistribution is widely acknowledged as a key mechanism affecting the plasticity of magnesium alloys. However, a quantitative electronic descriptor for SFE remains lacking, hindering predictive alloy design. We introduce a charge redistribution density ( ρredist) descriptor that linearly correlates with SFE, where accuracy necessitates a global (vs. local) integration scheme rationalized by the solute’s effective valence electron number (Neff). The descriptor also successfully tracks the evolution of unstable SFE along full dislocation slip path. Furthermore, we link atomic-scale ρredist directly to macroscopic ductility via a slip activation ratio ( KP) model.
Keywords:
Stacking fault energy
charge redistribution density
magnesium alloys
first-principles calculations
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