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When a body is in motion, it encounters resistance because the body interacts with its surroundings. This resistance is known as friction, a common yet complex force whose behavior is still not completely understood. Friction opposes relative motion between systems in contact, but also allows us to move. Friction arises in part due to the roughness of surfaces in contact. For one object to move along a surface, it must rise to where the peaks of the surface can skip along the bottom of the...
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On-the-Fly Machine Learning Force Field Study of Liquid-Al/Solid-TiB2 Interfaces.

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|August 16, 2024
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Titanium diboride (TiB2) particle nucleation in aluminum alloys depends on surface termination. Ti-terminated surfaces promote quasi-solid regions, enhancing nucleation potential compared to B-terminated surfaces.

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aluminumatomic structure evolutiondynamic characteristicsliquid−solid interfaceson-the-fly machine learning force fieldprenucleation

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Chemical Engineering

Background:

  • Titanium diboride (TiB2) is a crucial nucleating agent in aluminum alloys.
  • Understanding the atomic-level interactions at the liquid-aluminum/solid-TiB2 interface is key to optimizing alloy properties.
  • The surface termination of TiB2 significantly influences its nucleation behavior.

Purpose of the Study:

  • To investigate the atomic structure evolution at the liquid-Al/solid-TiB2 interface using advanced simulation techniques.
  • To elucidate the mechanism by which TiB2 acts as a nucleating particle in aluminum alloys.
  • To compare the interfacial properties and nucleation potential of Ti-terminated versus B-terminated TiB2 (0001) surfaces.

Main Methods:

  • On-the-fly machine learning force field (MLFF) simulations were employed.
  • Simulations were conducted for up to 100 picoseconds (ps) to capture interfacial dynamics.
  • Analysis included structural information, dynamic characteristics, mean square displacement, and vibrational density of states.

Main Results:

  • The termination of the TiB2 (0001) surface critically influences the formation of ordered structures at the interface.
  • The Ti-terminated surface exhibited a greater propensity for forming quasi-solid regions compared to the B-terminated surface.
  • Dynamic analyses indicated the liquid layer at the Ti-terminated interface possessed more solid-like characteristics.

Conclusions:

  • The nucleation potential of TiB2 particles is directly linked to the interfacial ordered structures, which are termination-dependent.
  • Distinct ordered structures arise from different terminations due to variations in diffusion abilities.
  • Ti-terminated TiB2 surfaces are more effective nucleating sites for aluminum alloys.