Effect of Mg Alloying on the Mechanical Properties and Phase Transformation of Lithium

N Amigo and R Vargas-Osorio and F Esquivel and G Gutiérrez, CRYSTALS, 16, 31 (2025).

DOI: 10.3390/cryst16010031

This work presents an atomistic investigation of the structural and mechanical properties of Li-Mg alloys with 5, 10, and 20 at.% Mg using Monte Carlo and Molecular Dynamics simulations, elastic constant calculations, and uniaxial tensile tests. Structural equilibration revealed that Mg species promote enhanced relaxation and a tendency to form B2-type ordering. The elastic constants showed that Mg primarily increases the longitudinal stiffness while the shear-related components remained nearly unchanged. Derived mechanical properties confirm this strengthening trend, and comparison with recent experimental data shows good qualitative agreement. Tensile tests showed composition-dependent deformation mechanisms: the 0 and 5 at.% Mg samples underwent complete BCC-to-FCC transformation accompanied by strong stress reduction, the 10 at.% Mg alloy exhibited a similar transition while preserving positive stresses, and the 20 at.% Mg alloy displayed an abrupt shear-band instability that interrupted the transformation. These results provide insights into the role of Mg as an element that enhances the structural stability and mechanical stiffness of Li-Mg alloys, supporting their improved performance as electrode materials.

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