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Effect of Inherent Mg/Ti Interface Structure on Element Segregation and Bonding Behavior: An Ab Initio Study.

Xiaodong Zhu1, Kaiming Cheng1, Jin Wang1

  • 1Shandong Provincial Key Laboratory of High Strength Lightweight Metallic Materials, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China.

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Summary
This summary is machine-generated.

This study reveals how magnesium (Mg) and titanium (Ti) atoms arrange at their interface in composites. Rare-earth elements like Gadolinium (Gd) and Yttrium (Y) improve bonding and mechanical properties.

Keywords:
Griffith work of fractureab initio molecular dynamics (AIMD)elemental segregationinherent Mg/Ti interfacerare-earth elements (Gd, Y)

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Area of Science:

  • Materials Science
  • Computational Materials Science

Background:

  • Magnesium-matrix composites reinforced with titanium particles are crucial for advanced applications.
  • Understanding the atomic structure at the Mg/Ti interface is key to optimizing composite properties.

Purpose of the Study:

  • Investigate the inherent Mg/Ti interface structure formed during solidification.
  • Analyze the role of rare-earth elements (Gd, Y) in interface modification and mechanical enhancement.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations.
  • Density functional theory (DFT) calculations.
  • Climbing image nudged elastic band (CI-NEB) method for diffusion analysis.

Main Results:

  • Identified an orientation relationship (0001Mg//0001Ti) with an 8% lattice mismatch.
  • Observed Mg plane rotation and vacancy formation to accommodate mismatch.
  • Demonstrated strong segregation of Gd and Y to the Mg/Ti interface.
  • Calculated enhanced interfacial adhesion due to rare-earth segregation.

Conclusions:

  • The inherent Mg/Ti interface structure facilitates specific atomic arrangements and rare-earth element segregation.
  • Segregation of Gd and Y significantly enhances interfacial adhesion, benefiting the mechanical properties of Ti particle-reinforced Mg composites.