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Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations
Author(s) -
Deng Lu,
Urata Shingo,
Takimoto Yasuyuki,
Miyajima Tatsuya,
Hahn Seung Ho,
Duin Adri C. T.,
Du Jincheng
Publication year - 2020
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16837
Subject(s) - reaxff , molecular dynamics , sodium silicate , force field (fiction) , materials science , structure factor , chemical physics , silicate glass , pair distribution function , chemistry , computational chemistry , composite material , crystallography , physics , interatomic potential , quantum mechanics
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, Q n 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.