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Related Experiment Video

Updated: Dec 26, 2025

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
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Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

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New interaction potentials for borate glasses with mixed network formers.

Siddharth Sundararaman1, Liping Huang1, Simona Ispas2

  • 1Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.

The Journal of Chemical Physics
|March 16, 2020
PubMed
Summary

This study optimizes interaction potentials for borate glasses, accurately predicting their structure and mechanical properties. The new parameters reliably model various alkali borate, boroaluminate, and borosilicate glass compositions.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Glass Science

Background:

  • Developing accurate interatomic potentials is crucial for simulating glass properties.
  • Existing models for aluminosilicate glasses require adaptation to include boron's unique network-forming role.

Purpose of the Study:

  • To extend an existing optimization scheme for effective potentials to incorporate boron.
  • To create reliable interaction parameters for simulating borate-containing glasses.

Main Methods:

  • Adapted an optimization scheme using ab initio molecular dynamics simulations for liquid radial distribution functions.
  • Incorporated experimental data (density, coordination, elastic modulus) of glasses at room temperature.
  • Validated potentials against experimental and simulation data for various glass compositions.

Main Results:

  • The developed interaction potentials accurately reproduce the structure and coordination of binary alkali borates.
  • Mechanical properties of binary alkali borates are reliably predicted.
  • The parameters demonstrate transferability, enabling accurate simulations of mixed boroaluminate and borosilicate glasses.

Conclusions:

  • The adapted optimization scheme successfully generates effective potentials for borate glasses.
  • The new potentials provide a reliable tool for predicting the properties of a wide range of borate-containing glass systems.
  • This work advances the computational modeling of complex oxide glasses.