Evaluation of classical interatomic potentials for molecular dynamics simulations of borosilicate glasses

KH Lee and YJ Yang and B Ziebarth and W Mannstadt and MJ Davis and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 528, 119736 (2020).

DOI: 10.1016/j.jnoncrysol.2019.119736

In this study, we compare two sets of classical interatomic potentials for borosilicate glasses by investigating two major commercial borosilicate glasses, Borofloat (R) 33 (Boro33) and N-BK7 (R), via molecular dynamics simulations. To evaluate the performance of the two potentials, structural and elastic properties are analyzed for the two glass compositions and are compared with available experimental values. We find that the potential by Wang et al. M. Wang, N.M. Anoop Krishnan, B. Wang, M.M. Smedskjaer, J.C. Mauro, and M. Bauchy, J. Non. Cryst. Solids, 498 294-304 (2018) provides a closer N-4 value for Boro33 but underpredicts the N-4 value for N-BK7. In contrast, the N-4 value of N-BK7 using the potential of Deng and Du L. Deng and J. Du, J. Am. Ceram. Soc., 102 5 2482-2505 (2019) agrees well with the experimental data, but that of Boro33 sample is overpredicted. Our result also indicates that Wang's potential gives a better prediction in the short- range structure, while Du's potential provides a closer medium-range structure compared with the experimental data. Neither set of potentials is able to provide accurate predictions of elastic moduli. Wang's potential predicts lower elastic modulus due to the under predicted N-4 value, whereas Du's potential yields higher elastic modulus compared with the experimental values, resulting from its overpredicted N-4 value.

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