Topological and site disorder in boron nitride networks

Area of Science:

• Materials Science
• Computational Materials Science
• Amorphous Materials

Background:

• Amorphous boron nitride (a-BN) exhibits unique properties relevant to various technological applications.
• Understanding the structural characteristics of a-BN under varying conditions is crucial for material design.
• Previous studies have explored a-BN, but detailed analysis of topological and site disorder across density ranges is ongoing.

Purpose of the Study:

• To model amorphous boron nitride (a-BN) over a wide range of densities using a potential model.
• To investigate the influence of density and site charges on the local topology and disorder in a-BN.
• To compare simulation results with experimental data and density-functional theory (DFT) based modeling.

Main Methods:

• Utilized a potential model augmented with site charges to simulate a-BN.
• Analyzed local topology, including nearest-neighbor coordination numbers.
• Examined total scattering and pair distribution functions.
• Investigated the impact of varying density and site charges on structural properties.

Main Results:

• Local topology, such as nearest-neighbor coordination, remained nearly constant across a broad spectrum of densities and site charges.
• Total scattering and total pair distribution functions showed minimal changes with variations in density or site charge.
• Alteration of site charges directly controlled site disorder, leading to significant differences in underlying partial contributions despite near-constant total pair functions.

Conclusions:

• The structural stability of amorphous boron nitride (a-BN) is highlighted, with local topology being robust across density variations.
• Site charges are identified as key parameters for tuning the level of site disorder, independent of topological changes.
• The findings provide valuable insights for experimental and theoretical investigations of amorphous boron nitride.