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Abstract <p>We propose a new reactive force field of the ReaxFF family. It is based on computations of model structures with a small number of atoms (no more than four) by density functional theory with dispersion corrections. Unlike the existing force fields, our force field provides the correct description of two polymorphs of crystalline oxide B<sub>2</sub>O<sub>3</sub> that qualitatively differ in the coordination of boron atoms (triangularly and tetrahedrally coordinated boron atoms). The force field application is exemplified by the derivation of the atomic model of borate glass as a result of imitating the melt cooling process. The model quality is verified by comparing with the reported experimental neutron diffraction data.</p>

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New Reactive Force Field for the Molecular Dynamics Simulation of Borate Systems

  • 期刊论文

  • 发表日期：

    2025年1月1日

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  • L. A. Avakyan,
  • A. V. Skidanenko,
  • Ya. A. Vakulenko,
  • E. A. Tretyakov,
  • G. Yu. Shakhgyldyan,
  • V. N. Sigaev,
  • L. A. Bugaev

摘要

Abstract

We propose a new reactive force field of the ReaxFF family. It is based on computations of model structures with a small number of atoms (no more than four) by density functional theory with dispersion corrections. Unlike the existing force fields, our force field provides the correct description of two polymorphs of crystalline oxide B2O3 that qualitatively differ in the coordination of boron atoms (triangularly and tetrahedrally coordinated boron atoms). The force field application is exemplified by the derivation of the atomic model of borate glass as a result of imitating the melt cooling process. The model quality is verified by comparing with the reported experimental neutron diffraction data.