Work

New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

Year: 2019

Type: article

Abstract: We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contain lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by means of ab initio molecular dynamics simulations and density and elastic modulus of glass at room temperature from experiments. The new interaction potentials are able to reproduce reliably the structure and various mechanical and vibrational properties over a wide range of compositions for binary silicates. We have tested these potentials for various ternary systems and find that they are transferable and can be mixed, thus allowing us to reproduce and predict the structure and properties of multicomponent glasses.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5079663

Authors: Siddharth Sundararaman, Liping Huang, Simona Ispas, Walter Kob

Institutions: Centre National de la Recherche Scientifique, Rensselaer Polytechnic Institute, Université de Montpellier, Laboratoire Charles Coulomb

Language: English

Topic: Glass properties and applications

Subfield: Ceramics and Composites

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Grand Équipement National De Calcul Intensif, Division of Materials Research