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Molecular Dynamic Simulation and Experiment Validation on the Diffusion Behavior of Diffusion Welded Fe-Ti by Hot
Cheng Gu1,2, Sheng Zeng1, Weili Peng1
1College of Materials Science and Engineering, Chongqing University, Chongqing 400045, China.
Materials (Basel, Switzerland)
|August 26, 2023
Summary
Molecular dynamics simulations and diffusion welding experiments reveal that grain boundaries in polycrystalline steel/titanium (Ti) alloys accelerate atomic diffusion at the Fe-Ti interface, crucial for bimetal composite production.
Area of Science:
- Materials Science
- Metallurgy
- Computational Materials Science
Background:
- Producing steel/Ti bimetal composites requires a reliable bonding interface between steel and Ti alloy.
- Understanding atomic diffusion at the Fe-Ti interface is key to optimizing this bonding.
Purpose of the Study:
- To investigate the atomic diffusion mechanism at the Fe-Ti interface.
- To compare diffusion behavior in single crystals versus polycrystals.
- To validate simulation findings with experimental data.
Main Methods:
- Utilized molecular dynamic simulations to model atomic diffusion.
- Conducted diffusion welding experiments using the hot isostatic pressing process.
- Analyzed radial distribution function (RDF) curves and diffusion coefficients.
Main Results:
- Diffusion layer thickness was found to be smaller in single crystals than in polycrystals at equivalent temperatures.
- Grain boundaries in polycrystals were identified as facilitators of atomic diffusion due to increased atomic disorder.
- Simulation results for diffusion coefficients correlated well with experimental observations across varying temperatures.
Conclusions:
- The study provides a deeper understanding of the Fe-Ti interface diffusion mechanism.
- Findings offer valuable insights for enhancing the production and application of steel/Ti bimetal composites.
- The role of grain boundaries in diffusion welding of dissimilar metals is highlighted.
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