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Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloy.

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This study provides essential atomic configuration databases for titanium (Ti) and Ti-6Al-4V alloy phase behavior modeling. These databases, with DFT-calculated properties, enable accurate machine learning interatomic potentials (MLIPs) for materials science.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Physical Chemistry

Background:

  • Titanium (Ti) and its alloys are critical engineering materials with complex phase behaviors.
  • Accurate atomistic-scale modeling of Ti and its alloys requires extensive databases of atomic configurations.
  • Machine Learning Interatomic Potentials (MLIPs) are essential for large-scale, realistic simulations but depend on high-quality data.

Purpose of the Study:

  • To generate comprehensive databases of atomic configurations for various phases of Ti and Ti-6Al-4V alloy.
  • To provide density functional theory (DFT) calculated total energy, force, and stress values for these configurations.
  • To develop and validate benchmark protocols for developing and evaluating MLIP models.

Main Methods:

  • Utilized DFT calculations with the PBE functional to evaluate properties for Ti and Ti-6Al-4V configurations.
  • Employed a data reduction strategy using non-diagonal supercells for vibrational properties of Ti.
  • Developed benchmark protocols for rapid development and evaluation of MLIP models.

Main Results:

  • Created databases representing the α, β, ω, and liquid phases of Ti, as well as the Ti-6Al-4V alloy.
  • Included DFT-derived total energy, force, and stress values within the databases.
  • Demonstrated the utility of the databases and protocols by fitting models using GAP and ACE frameworks.

Conclusions:

  • The generated databases and validation tools facilitate the development of accurate MLIPs for Ti and Ti-6Al-4V.
  • These MLIPs can reliably model the phase behavior of Ti and its alloys under diverse thermodynamic conditions.
  • The study provides a foundation for advancing atomistic simulations in titanium alloy research.