Premium
Mullite‐glass and mullite‐mullite interfaces: Analysis by molecular dynamics ( MD ) simulation and high‐resolution TEM
Author(s) -
Adabifiroozjaei Esmaeil,
Hart Judy N.,
Koshy Pramod,
Mitchell David R. G.,
Sorrell Charles C.
Publication year - 2018
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.15169
Subject(s) - mullite , materials science , molecular dynamics , composite material , chemical engineering , chemical physics , mineralogy , chemistry , computational chemistry , ceramic , engineering
The properties of mullite‐glass and mullite‐mullite interfaces have been investigated at 1800 K by molecular dynamics ( MD ) simulation and high‐resolution TEM . The simulation showed that mullite‐glass interfaces typically have much lower interfacial energies than mullite‐mullite interfaces, which results from the structural flexibility of the glass and associated accommodation of interfacial mismatch. The (110)‐glass interface has the lowest energy of all interfaces studied, which is consistent with the observed dominance of this interface in experimental mullite‐glass samples examined by TEM . The simulation shows that the interfacial energies of the (100)‐glass and (010)‐glass interfaces are higher than that those of the (001)‐glass interface, so [100] and [010] would be expected to be the dominant growth directions. However, the growth of mullite in glass occurs predominantly in the [001] direction. This apparent discrepancy can be explained by the fact that growth in the [100] and [010] directions is limited by the slow growth of (110) plane (i.e., [110] direction), which facilitates [001] growth, which is confirmed by the TEM data.