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September 18, 2025Acta Physica SinicaOpen Access

Theoretical study on high-pressure structures and electronic properties of Mg-Al alloys based on density functional theory

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Authors

JLJinlong LiDWDan WangHWHao Wang

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Overview

Theoretical study identifies electronic properties and phase transitions in Mg-Al alloys under high pressure, suggesting novel material development.

Key Points

  • The study reveals six stable structures exhibiting unique electronic properties as electrides under high pressure.
  • Research identifies eight stable and two metastable phases of Mg-Al alloys across a pressure range of 0-500 GPa.
  • Analysis conducted with first-principles structure search, revealing critical pressures for stable phase transitions.
  • Findings highlight the potential for new high-pressure functional materials through manipulation of Mg/Al ratios.

Cite This Study

Li et al. (2025) studied this question.

synapsesocial.com/papers/68d461cb31b076d99fa6122ahttps://doi.org/10.7498/aps.74.20250761
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