The effect of oxygen vacancy and temperature on the lattice parameters of mullite using a novel bridging cell multiscale method

摘要: Abstract This study applied a novel Bridging Cell Method (BCM) multiscale modeling technique to identify the internal energy and lattice parameter variations of mullite with respect oxygen vacancy content its structure, at temperatures ranging from 300 K 1500 K. The BCM model decomposed system into three domains: continuum, bridging, atomistic. Temperature-dependent numerical calculations were then solve systems equations. Next, supercells generated by removing atoms silimanite crystal structure replacing Si Al atoms. Such replacements occurred in atomistic domain where interatomic temperature-dependent potential functions used obtain family as function structure’s temperature vacancy. results validated different via applicable experimental data previously reported literature. At all temperatures, indicate linear relationship between energy/cell factor. Lattice was found linearly increase increased, whereas b c parameters nonlinearly reduced or respectively. Furthermore, cases, elevation led since thermal expansion coefficient be positive directions. indicated that main origin fluctuations is rotation around c-axis, which attributable removed hence, there longer bond length Al–O compared Si–O. Additionally, properties including temperature, are independent composition. can for structural analysis higher temperatures.