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This study optimized Tersoff potential parameters for simulating boron nitride nanosheets (BNNSs) mechanical properties. The refined method accurately predicts BNNSs

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Nanotechnology

Background:

  • Boron nitride nanosheets (BNNSs) possess unique mechanical properties.
  • Accurate simulation of BNNSs requires precise interatomic potentials.
  • The Tersoff potential is commonly used for BNNSs but requires parameter optimization.

Purpose of the Study:

  • To investigate and improve the accuracy of Tersoff potential parameters for simulating the tensile behavior of BNNSs.
  • To optimize the Tersoff cut-off function for enhanced prediction of mechanical properties.
  • To identify the most suitable Tersoff potential parameters that align with experimental data.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to study BNNSs' tensile behavior.
  • Four sets of Tersoff potential parameters were evaluated.
  • The Tersoff cut-off function was modified and optimized to a single value.
  • Analysis of potential energy and bond forces guided the selection of the optimal cut-off distance.

Main Results:

  • Optimizing the Tersoff cut-off function improved the accuracy of simulated fracture stress, fracture strain, and Young's modulus.
  • A single, optimized cut-off distance was determined for all Tersoff parameter sets.
  • Simulations with the optimized function enabled better prediction of BNNSs' mechanical response.

Conclusions:

  • The optimized Tersoff potential, with a modified cut-off function, provides a more accurate representation of BNNSs' mechanical behavior.
  • This approach facilitates the selection of reliable Tersoff parameters for future simulations of BNNSs.
  • The findings contribute to a better understanding and predictive modeling of nanomaterials' mechanical properties.