TY - JOUR

T1 - Atomistic modeling approach to the thermodynamics of sodium silicate glasses

AU - Fossati, Paul C. M.

AU - Mellan, Thomas A.

AU - Kuganathan, Navaratnarajah

AU - Lee, William E.

PY - 2021/3

Y1 - 2021/3

N2 - Abstract A good description of the vibration modes of silicate glasses is necessary for the accurate determination of their thermodynamical properties. While the properties of amorphous SiO2 are well-known, those of more complex silicate glasses remain poorly described. In this work, the atomic-scale models have been used to investigate the vibration modes and thermodynamical properties of amorphous sodium silicate (Na2O)x(SiO2)1?x. Several empirical potentials have been considered, and their predictions have been compared to available experimental data. Different Na2O concentrations have also been simulated, highlighting the effect of sodium network modifiers on vibration spectra and thermodynamical properties. Statistical effects related to the simulation box size have been investigated, which helps interpreting quantitative results from simulations based on small systems, for example, electronic structure calculations. The potentials used can describe different oxides besides SiO2 and Na2O. The results presented here pave the way for future use of these potentials to study more complex glasses with different types of network formers and modifiers.

AB - Abstract A good description of the vibration modes of silicate glasses is necessary for the accurate determination of their thermodynamical properties. While the properties of amorphous SiO2 are well-known, those of more complex silicate glasses remain poorly described. In this work, the atomic-scale models have been used to investigate the vibration modes and thermodynamical properties of amorphous sodium silicate (Na2O)x(SiO2)1?x. Several empirical potentials have been considered, and their predictions have been compared to available experimental data. Different Na2O concentrations have also been simulated, highlighting the effect of sodium network modifiers on vibration spectra and thermodynamical properties. Statistical effects related to the simulation box size have been investigated, which helps interpreting quantitative results from simulations based on small systems, for example, electronic structure calculations. The potentials used can describe different oxides besides SiO2 and Na2O. The results presented here pave the way for future use of these potentials to study more complex glasses with different types of network formers and modifiers.

KW - amorphous

KW - atomistic simulation

KW - silicates

KW - thermodynamics

U2 - 10.1111/jace.17549

DO - 10.1111/jace.17549

M3 - Article

VL - 104

SP - 1331

EP - 1344

JO - Journal of American Ceramic Society

JF - Journal of American Ceramic Society

SN - 0002-7820

IS - 3

ER -