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<p>Magnesium (Mg) is a promising lightweight structural metal, yet its mechanical behavior under extreme conditions remains incompletely understood. In this study, molecular dynamics simulations are employed to investigate the effects of temperature, strain rate, and system size on the deformation response of Mg single crystals. The results show a clear degradation in yield strength and ultimate tensile strength (UTS) with increasing temperature, accompanied by reduced ductility. Strain rate dependent simulations reveal decreasing strength with decreasing strain rate, indicating the role of strain rate on mechanical response at atomistic scale. Atomistic analysis uncovers dislocation nucleation and evolution, stacking fault formation, and stress-induced phase transformations from the initial hexagonal close-packed (HCP) structure to disordered structure in majority with minor face-centered cubic (FCC) and body-centered cubic (BCC) phases. These findings provide new insights into the fundamental mechanisms governing high-rate deformation and structural transitions in Mg single crystals, with implications for the design of advanced lightweight materials.</p>

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Strain Rate and Size Effects on Deformation, Dislocation Evolution, and Phase Transformation in Magnesium Single Crystals: An Atomistic Study

  • 期刊论文

  • 发表日期：

    2026年1月16日

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  • Roshan Kumar,
  • Vikas Jindal,
  • Ansu J. Kailath

摘要

Magnesium (Mg) is a promising lightweight structural metal, yet its mechanical behavior under extreme conditions remains incompletely understood. In this study, molecular dynamics simulations are employed to investigate the effects of temperature, strain rate, and system size on the deformation response of Mg single crystals. The results show a clear degradation in yield strength and ultimate tensile strength (UTS) with increasing temperature, accompanied by reduced ductility. Strain rate dependent simulations reveal decreasing strength with decreasing strain rate, indicating the role of strain rate on mechanical response at atomistic scale. Atomistic analysis uncovers dislocation nucleation and evolution, stacking fault formation, and stress-induced phase transformations from the initial hexagonal close-packed (HCP) structure to disordered structure in majority with minor face-centered cubic (FCC) and body-centered cubic (BCC) phases. These findings provide new insights into the fundamental mechanisms governing high-rate deformation and structural transitions in Mg single crystals, with implications for the design of advanced lightweight materials.