Table 1 Potential parameters for MD modelling of xCaO–(1-x)SiO\(_{2}\) structures.

From: Phase-separated Ca and Mg-based nanoparticles in SiO\(_{2}\) glass investigated by molecular dynamics simulations

 

\(\hbox {D}_{ij}\) (eV)

\(\hbox {a}_{ij}\) (Å\(^{-1}\))

\(\hbox {r}_{0}\) (Å)

\(\hbox {C}_{ij}\) (eV Å\(^{12}\))

Si\(^{2.4}\)–O\(^{-1.2}\)

0.340554

2.006700

2.100000

1.0

Ca\(^{1.5}\)–O\(^{-1.5}\)

0.033747

1.646077

3.303187

0.0

Mg\(^{1.33}\)–O\(^{-1.33}\)

0.209290

1.376871

2.733041

0.0

O\(^{\hbox {q}}\)–O\(^{\hbox {q'}}\)

0.042395

1.379316

3.618701

22.0

  1. Ca–O interaction parameters are represented in bold text. Mg potential parameters (italic text) are also reported from previous study9,17. The non-coulombic interactions were zero for all cation-cation interactions. Values given in exponent of ion type are partial charges. q and q’: each oxygen partial charge depends on its own cationic environment.
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