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Effects of Surface Orientation and Termination Plane on Glass‐to‐Crystal Transformation of Lithium Disilicate by Molecular Dynamics Simulations
Author(s) -
Sun Wei,
Dierolf Volkmar,
Jain Himanshu
Publication year - 2021
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000427
Subject(s) - materials science , crystallization , crystal (programming language) , amorphous solid , crystallinity , molecular dynamics , lithium (medication) , crystal growth , crystallography , shear matrix , chemical physics , chemistry , amorphous metal , composite material , computational chemistry , medicine , organic chemistry , endocrinology , computer science , programming language
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 Q n 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 Q 3 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 Q 3 in the glass close to interface region most clearly shows the initial stage of lithium disilicate crystal growth.