Surface energy of glass and interfacial energy of glass with metals

Interfaces between glass and metals are of paramount importance from many technological aspects. However, the information on surface energies of glass and their interfacial energies with metals is surprisingly absent in the literature. Here, we propose a protocol based on first-principles calculations and ab initio molecular dynamics simulations assisted by machine-learning force fields to address this problem. We evaluate the surface energy of silica glass and its interfacial energy with three metals (Cu, Ag, and Au). The surface models of glass are generated by using a potential wall approach and based on these surface models a sufficient number of interface models are constructed. Then, the surface energy of silica glass and the interfacial energies are evaluated by a statistical approach. Converged surface energy of 49 meV/& Aring;2 is obtained for silica glass. Its interfacial energies with the (001) surfaces of Cu, Ag, and Au are calculated to be 104, 76, and 86 meV/& Aring;2, respectively. The lowest interfacial energy between Ag and glass is consistent with experiments that show good wettability of glass on Ag surface.