Year: 2025
Type: article
Abstract: 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.
Source: Crystals
Authors: Nicolás Amigo, Rodrigo Vargas-Osorio, Facundo Esquivel, Gonzalo Gutiérrez
Institutions: Metropolitan University of Technology, University of Chile
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,534
OpenAlex ID: W7117742932