Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Lu Deng, Shingo Urata, Yasuyuki Takimoto, Tatsuya Miyajima, Seung Ho Hahn, Adri C.T. van Duin, Jincheng Du

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

Atomistic computer simulations can provide insights into silicate glass-environment interactions with the recent development of reactive potentials. However, the accuracy of generated glass structures with these potential was usually not fully examined. In this paper, the capability of the reactive force field (ReaxFF) to describe the short and medium range structure features of sodium silicate glasses in molecular dynamics simulations is investigated by comparing a widely used partial charge pairwise potential and available experimental data. Glass structure information such as pair distribution function (PDF), coordination number, Qn species, neutron broadened structure factor, and X-ray broadened structure factor of the glass structures from ReaxFF simulations were calculated and compared to evaluate the generated glass structure. Advantages and limitations of the potentials and glass forming procedures, as well as areas of further improvement, were discussed. The results show that the recently refined ReaxFF parameters through the proposed procedure enable the simulations of sodium silicate glass structures with minimal defects, which paves the way to investigate water-glass interaction mechanisms with the reactive enabled potentials.

Original languageEnglish (US)
Pages (from-to)1600-1614
Number of pages15
JournalJournal of the American Ceramic Society
Volume103
Issue number3
DOIs
StatePublished - Mar 1 2020

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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