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September 27, 2025Modelling and Simulation in Materials Science and Engineering

Unveiling the Pressure-Induced Strengthening Mechanism in Mg₁₇Al₁₂: A First-Principles Study on Electronic Structure and Mechanical Properties

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Authors

SAShimin AiJYJie YeDFDaran Fang

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Overview

First-principles analysis reveals pressure impact on Mg₁₇Al₁₂'s mechanical properties, suggesting design improvement strategies.

Key Points

  • High-pressure simulations show a 46% increase in theoretical strength of Mg₁₇Al₁₂ to 9.41 GPa.
  • Under 4 GPa, cohesive energy drops to -162.49 kJ/mol while lattice contraction measures 10.29 Å, indicating enhanced stability.
  • Electronic structure analysis reveals s-p orbital hybridization in Al bonds, leading to a dual-phase ground state.
  • This work provides a framework for optimizing high-pressure solidification parameters in magnesium alloy development.

Cite This Study

Ai et al. (2025) studied this question.

synapsesocial.com/papers/68d7b3d4eebfec0fc5236308https://doi.org/10.1088/1361-651x/ae0b9d
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Also Consider

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