New interaction potentials for borate glasses with mixed network formers

Abstract

We adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used the radial distribution functions of the liquid at high temperature generated by ab initio molecular dynamics simulations, and density, coordination and elastic modulus of glass at room temperature from experiments. The new interaction potentials are shown to reproduce reliably the structure, coordination and mechanical properties over a wide range of compositions for binary alkali borates. Furthermore, the transferability of these new interaction parameters allows mixing to reliably reproduce properties of various boroaluminate and borosilicate glasses. † Corresponding author. E-mail address: huangL5@rpi.edu (L. Huang). Potential and cost functionSimilar to our previous work on silica glass and aluminosilicate glasses 27,28 , we use the Buckingham potential functional form 31 for short-range interactions and the Wolf truncation method 32,33 to evaluate the Coulombic interactions.

Atomic structure of hot compressed borosilicate glasses

“…Fortunately, 11 B NMR has long been applied to study the short-range structure of borosilicate glass and provide precise information on boron species. 5 Also, recently developed B-O interatomic potentials [15][16][17][18] for classical molecular dynamics (MD) simulations have been reported which can reliably reproduce the B [4] fraction of borosilicate glasses. Thus, we evaluate the pressure-structure-property relationships by applying a combination of solid-state NMR spectroscopy and MD simulations to explore the atomic origin of volume densification of borosilicate glass.…”

Atomistic modeling approach to the thermodynamics of sodium silicate glasses

“…An important aspect we did not address is the role of other network formers, particularly boron, which is very important for industrial applications. Recent encouraging developments have shown progress, [24][25][26] but boron remains difficult to simulate well with empirical potentials, and its effect on thermodynamical properties remains largely unexplored.…”

“…We used the Du, 34 Garofalini, 35,23 Guillot‐Sator, 36 Pedone, 22 and SHIK 37 potentials. The Pedone potential can be used to simulate a wide range of crystalline and amorphous materials, and the other potentials are extended regularly to include more elements 24‐26 . Although it cannot describe complex compositions, the BKS potential, 16 which is very commonly used for amorphous SiO 2 and has well‐known properties, has also been considered as a reference.…”

“…The Pedone potential can be used to simulate a wide range of crystalline and amorphous materials, and the other potentials are extended regularly to include more elements. [24][25][26] Although it cannot describe complex compositions, the BKS potential, 16 which is very commonly used for amorphous SiO 2 and has well-known properties, has also been considered as a reference. Similarly, we included the FFSiOH potential, 20 which has shown significant improvements in the vibration spectra thanks to its inclusion of polarizable ions.…”

“…During recent years, several empirical atomistic models have been developed to simulate complex glasses, with up to dozens of different oxides [22][23][24][25][26] . These potentials are often designed to reproduce structural features of the glasses, such as pair distribution functions, bridging oxygens (BO) concentration, coordination numbers, silicon Q n speciation, etc.…”