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June 30, 2025The Journal of Physical Chemistry C

Mechanical Properties of Magnesium–Zinc Functionally Graded Materials: Insights from Molecular Dynamics Simulations

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Authors

WLWenjin LiuYLYuhan LiSHSiyu He

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Overview

Molecular dynamics simulation reveals diverse deformation mechanisms in magnesium–zinc functionally graded materials across temperatures, suggesting pathways for advanced structural alloy design.

Key Points

  • To examine the mechanical behavior and underlying plastic deformation mechanisms of magnesium–zinc functionally graded materials across varying component gradients and temperatures.
  • Constructed molecular dynamics simulation models for six magnesium–zinc functionally graded materials possessing different metal composition ratios.
  • Conducted virtual tensile, compression, and nanoindentation testing across three distinct temperatures: 220 K, 300 K, and 420 K.
  • Deformation occurred via dislocation slip, deformation twinning, grain boundary plasticity, and phase transformation from hexagonal close-packed to face-centered cubic crystal structures.
  • Young's modulus exhibited substantial variation depending on tensile versus compressive loading conditions and alloy composition ratios.
  • Nanohardness displayed a non-monotonic profile during nanoindentation, initially increasing before subsequently decreasing.

Cite This Study

Liu et al. (2025) studied this question.

synapsesocial.com/papers/6aaf793cc5a6748b3a776a18https://doi.org/10.1021/acs.jpcc.5c02308
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