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 Li DWDan Wang HWHao Wang

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Implication

Theoretical analysis reveals new electronic properties and stable phases in magnesium-aluminum alloys under high pressure, indicating potential for novel materials.

Key Points

Six stable magnesium-aluminum alloy structures exhibit behaviors of electrides, indicating unique electronic properties.
A total of eight stable phases and two metastable phases were identified within the pressure range of 0-500 GPa.
Phase transitions were precisely outlined, with notable critical pressures indicating stable intervals for the alloys.
The metallic behavior of all magnesium-aluminum alloys is attributed to orbital hybridization and charge transfer dynamics.

Cite This Study

Li et al. (2025) studied this question.

synapsesocial.com/papers/68d433aa713b0b5dfea73258 https://doi.org/10.7498/aps.74.20250761

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Implication

Theoretical analysis reveals new electronic properties and stable phases in magnesium-aluminum alloys under high pressure, indicating potential for novel materials.

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

Discussion

Member takes

Implication

Key Points

Cite This Study

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

Discussion

Member takes

Implication

Key Points

Cite This Study

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