Unified interatomic potential and energy barrier distributions for amorphous oxides

Area of Science:

• Materials Science
• Computational Chemistry
• Solid State Physics

Background:

• Amorphous oxides such as tantala (Ta2O5), titania (TiO2), and hafnia (HfO2) are critical materials in biomedical implants, optics, and microelectronics.
• Optimizing the performance of these oxides for specific applications requires a deep understanding of how doping influences their structural and mechanical characteristics.
• Current limitations exist in computational tools for analyzing doping effects across multiple amorphous oxide systems simultaneously.

Purpose of the Study:

• To develop novel, computationally efficient molecular dynamics potentials for amorphous oxides.
• To accurately model both van der Waals and covalent interactions within these materials.
• To enable the investigation of doping-dependent structural, mechanical, and energetic properties.

Main Methods:

• Development of a new set of two-body potentials for amorphous tantala, titania, and hafnia.
• Validation of the potentials by comparing simulated structural and elastic properties against known data for pure and doped oxides.
• Analysis of energy barrier distributions to assess the potential's accuracy in predicting dynamic properties.

Main Results:

• The developed potentials accurately reproduce the structural and elastic properties of pure and doped amorphous oxides.
• The potentials successfully generate energy barrier distributions for doped and undoped samples.
• These distributions provide a direct link to experimental measurements and enable calculation of properties like internal friction.

Conclusions:

• The novel potentials offer a computationally efficient and accurate method for studying doping effects in amorphous oxides.
• These models will facilitate the design and optimization of advanced materials for diverse applications.
• Future research can leverage these potentials to identify optimal doping strategies and material compositions.