A machine-learned interatomic potential for silica and its relation to empirical models

LC Erhard and J Rohrer and K Albe and VL Deringer, NPJ COMPUTATIONAL MATERIALS, 8, 90 (2022).

DOI: 10.1038/s41524-022-00768-w

Silica (SiO2) is an abundant material with a wide range of applications. Despite much progress, the atomistic modelling of the different forms of silica has remained a challenge. Here we show that by combining density- functional theory at the SCAN functional level with machine-learning- based interatomic potential fitting, a range of condensed phases of silica can be accurately described. We present a Gaussian approximation potential model that achieves high accuracy for the thermodynamic properties of the crystalline phases, and we compare its performance (and performance-cost trade-off) with that of multiple empirically fitted interatomic potentials for silica. We also include amorphous phases, assessing the ability of the potentials to describe structures of melt-quenched glassy silica, their energetic stability, and the high- pressure structural transition to a mainly sixfold-coordinated phase. We suggest that rather than standing on their own, machine-learned potentials for silica may be used in conjunction with suitable empirical models, each having a distinct role and complementing the other, by combining the advantages of the long simulation times afforded by empirical potentials and the near-quantum-mechanical accuracy of machine-learned potentials. This way, our work is expected to advance atomistic simulations of this key material and to benefit further computational studies in the field.

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