Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template-Reference-Cited by-同舟云学术

Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template

Published:2023-11-01 Issue:6 Volume:49 Page:632-641
ISSN:0132-6651
Container-title:Физика и химия стекла
language:
Short-container-title:Fizika i himiâ stekla

Author:

Makarov G. I.¹,Makarova T. M.¹

Affiliation:

1. South Ural State University, 454080, Chelyabinsk, Russia

Abstract

A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.

Publisher

The Russian Academy of Sciences

Reference24 articles.

1. Christie J., Ainsworth R., Hernandez S., De Leeuw N. Structures and properties of phosphate-based bioactive glasses from computer simulation: a review // J. Mater. Chem. B. 2017. V. 5. P. 5297–5306.

2. Cormack A.N., Yuan X., Park B. Molecular Dynamics Simulations of Silicate Glasses and Melts // Glass Physics and Chemistry. 2001. V. 27. P. 28–36.

3. Liang J.-J., Cygan R., Alam T. Molecular dynamics simulation of the structure and properties of lithium phosphate glasses // J. Non–Cryst. Solids. 2000. V. 263–264. P. 167–179.

4. Jia B., Li M., Yan X., Wang Q., He S. Structure investigation of CaO–SiO2–Al2O3–Li2O by molecular dynamics simulation and Raman spectroscopy // J. Non–Cryst. Solids. 2019. V. 526. P. 119 695.

5. Hu Y.-J., Zhao G., Zhang M., Bin B., Rose T.D., Zhao Q., Zu Q., Chen Y., Sun X. Predicting densities and elastic moduli of SiO2–based glasses by machine learning // npj Computational Materials. 2020. V. 6. P. 1–13.