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Investigation on Mg3Sb2/Mg2Si Heterogeneous Nucleation Interface Using Density Functional Theory.

Mingjie Wang1, Guowei Zhang1, Hong Xu1

  • 1School of Materials Science and Engineering, North University of China, Shanxi 030051, China.

Materials (Basel, Switzerland)
|April 9, 2020
PubMed
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This study reveals that Mg3Sb2 (0001) promotes Mg2Si heterogeneous nucleation on its Sb-terminated surface. The Sb-terminated Mg3Sb2/Si-terminated Mg2Si interface exhibits the strongest stability and adhesion, guiding nucleation.

Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid-State Physics

Background:

  • Understanding interfacial properties is crucial for controlling heterogeneous nucleation in alloy development.
  • Magnesium silicide (Mg2Si) and magnesium antimonide (Mg3Sb2) are key components in thermoelectric materials.
  • Predicting nucleation pathways requires detailed analysis of interface energetics and electronic structure.

Purpose of the Study:

  • To investigate the cohesive energy, interfacial energy, electronic structure, and bonding of the Mg2Si (111)/Mg3Sb2 (0001) interface.
  • To elucidate the mechanism behind the heterogeneous nucleation potency of Mg3Sb2 on Mg2Si grains.
  • To identify the most stable interface configuration and its implications for nucleation.

Main Methods:

Keywords:
Heterogeneous nucleationMg2Si (111)/Mg3Sb2 (0001) interfacefirst-principles methodinterfacial energy

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  • Utilizing first-principles calculations based on density functional theory (DFT).
  • Analyzing slab models to determine bulk-like characteristics and interfacial properties.
  • Calculating work of adhesion and interfacial energy for various stacking structures.

    • Main Results:

    • The Mg3Sb2 (0001) and Mg2Si (111) slabs exhibit bulk-like properties at N ≥ 11 atomic layers.
    • The Sb-terminated Mg3Sb2/Si-terminated Mg2Si interface with hollow-site (HCP) stacking shows the highest work of adhesion and lowest interfacial energy, indicating superior stability.
    • Electronic structure analysis reveals strong covalent bonding at the Si-HCP-Sb interface, mixed covalent/metallic bonding at Si-HCP-Mg and Mg-HCP-Sb interfaces, and metallic bonding at Mg-HCP-Mg.

    Conclusions:

    • The Sb-terminated hollow-site Mg3Sb2 (0001) surface is conducive to Mg2Si nucleation.
    • Mg3Sb2 particles effectively promote Mg2Si heterogeneous nucleation, aligning with experimental observations.
    • The findings provide a theoretical basis for controlling the microstructure and properties of Mg2Si-based materials.