Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations.

Glass‐to‐crystal transformation of lithium disilicate is studied using molecular dynamics simulations using an effective partial charge potential. The structural evolution of the interface between glassy and crystalline lithium disilicate is analyzed to simulate crystallization of glass on pre‐existing crystal seeds. Besides previously used atomic number density, the distribution of Qn species (Si tetrahedra with n bridging oxygen) is shown to be an effective parameter for following this transformation quantitatively. The early stages of crystal growth are significantly affected by the orientation and termination of the surface of adjacent crystal, as indicated by calculated atomic density, partial ordering, atomic segregation, and an increase in Q3 concentration. In particular, under‐coordinated Si within the outer crystal layer is found to be most effective in transforming the amorphous structure toward crystallinity. The increase in Q3 in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth. [ABSTRACT FROM AUTHOR]