Alloying Mg with Gd and Y: Increasing both plasticity and strength

•Mg, Mg–Gd, Mg–Y, and Mg–Gd–Y systems are studied by density-functional theory.•Addition of Gd and Y in Mg reduces the generalized planar fault energy.•First-principles rigid tensile test suggests improved strength.•Disembrittlement parameters indicate superior plasticity.•Enhanced strength and plasticity is due to charge transfer.

The addition of rare elements to Mg enhances mechanical behavior via solution and precipitation strengthening mechanisms. To provide fundamental insight into the underlying mechanisms, we apply density-functional theory (DFT) calculations to systematically study the generalized planar fault energy (GPFE) for pure Mg and its alloys with Gd, Y, and Gd–Y. Special attention is focused on the {0 0 0 1}〈1 1¯ 0 0〉 basal and {1 1¯ 0 0}〈1 1 2¯ 0〉 prismatic slip systems. Our results show that the addition of Gd and Y in Mg significantly reduces the magnitude of GPFE, in particular for the {1 1¯ 0 0}〈1 1 2¯ 0〉 prismatic slip system. The analysis of the charge density distribution reveals that the predicted reduction in GPFE can be primarily attributed to a decrease of shear resistance between the slip planes. Based on the criterion for the anisotropy of the dislocation mobility and disembrittlement parameter, we demonstrate that alloying Mg with Gd and Y yields lower resistance to slip and hence an improvement in plasticity. Our results also suggest that the strength and plasticity of the Mg–Gd–Y system can be simultaneously enhanced due to charge transfer between Mg and alloying atoms.

Graphical abstractBy using the density-functional theory calculations, we systematically study the generalized planar fault energy (GPFE) for pure Mg and its alloys with Gd, Y, and Gd–Y, and reveal that the strength and plasticity of the Mg–Gd–Y system can be simultaneously enhanced due to charge transfer between Mg and alloying atoms.Figure optionsDownload full-size imageDownload as PowerPoint slide