Investigation of Structural, thermodynamics and dynamics of Alkali-metal disilicate glasses via molecular dynamics simulation

Peyman, Hamid and Alavi, Saman and Kowsari, M. H. and Najafi, Bijan (2008) Investigation of Structural, thermodynamics and dynamics of Alkali-metal disilicate glasses via molecular dynamics simulation. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Silicates are multi-functional materials which are important in optical and biomedical applications and dominant in geological environments. For this reason they are of interest to variety of scientific communities. In this work, we have used molecular dynamics simulations to study the structural, thermodynamic, and dynamical properties of alkali-metal disilicates with the formula M2Si2O5 over a wide range of temperature and pressure conditions. The model potential used in these simulations is based on that of Vessal et al. [1]. The MD calculations were performed for sodium and potassium silicates in the temperature and pressure ranges from 250 to 1000 K and 1.01325 bar to 100 kbar, respectivley. The time step for the simulations was 1 × 10-3 ps and the systems were equilibrated for a minimum of 60,000 time steps. We have obtained the partial radial distribution functions (RDFs) for all ion pairs and the total RDF over a wide temperature range for sodium and potassium disilicate glasses. The results for sodium disilicate glass at 1000 K and 100 kbar are presented in Fig. 1.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Investigation of Structural, thermodynamics and dynamics of Alkali-metal disilicate glasses via molecular dynamics simulation
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 06:00
Last Modified: 17 Jun 2019 06:00
URI: http://repository.uma.ac.ir/id/eprint/6853

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