A new interlayer potential for hexagonal boron nitride.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Accurate modeling of interlayer interactions in layered materials like hexagonal boron nitride (hBN) is crucial for predicting their thermal and mechanical properties.
• Existing interlayer potentials often lack sufficient accuracy or fail to capture key physical phenomena.

Purpose of the Study:

• To develop and validate a new, accurate interlayer potential for hexagonal boron nitride (hBN) sheets.
• To compare the performance of the proposed potential against existing models using molecular dynamics simulations.

Main Methods:

• Development of a new interlayer potential incorporating Coulombic and Lennard-Jones 6-12 terms.
• Calibration of the potential using experimental data for hBN interlayer distance and elastic constants.
• Evaluation using non-equilibrium molecular dynamics simulations to compare experimental and simulated values of interlayer distance, density, elastic constants, and thermal conductivity.

Main Results:

• The proposed interlayer potential shows reasonable agreement with experimental data.
• The new potential demonstrates improved accuracy over earlier models for several hBN properties.
• Simulated thermal conductivity predicts phonon behavior during out-of-plane heat transport, varying with layer number and temperature.

Conclusions:

• The developed interlayer potential offers a more reliable tool for simulating hBN behavior.
• This work contributes to a better understanding of heat transport mechanisms in layered materials.
• The potential's ability to predict phonon behavior highlights its utility in advanced materials design.