多孔質シリカの高温誘起焼結による機械的特性強化：分子動力学研究

Silica aerogels are critical for thermal protection in extreme environments; however, their mechanical response mechanisms under high temperatures remain elusive. This study employs large-scale molecular dynamics simulations to systematically investigate the mechanical behavior of silica aerogels (0.43-0.71 g/cm³) across a temperature range of 298-1800 K. The results reveal a fundamental competition between thermal softening and sintering-induced strengthening. Under tensile loading, the thermal softening effect dominates, leading to a significant fracture strength reduction of up to 49.6% at 1800 K, while simultaneously enhancing ductility, extending fracture strain to 80%. Conversely, under compressive loading, the sintering effect induced by temperatures above 900 K outweighs softening, resulting in a ~20% increase in the elastic modulus for high-density samples at 1300 K. Microstructural analysis attributes this enhancement to the preferential collapse of large pores and densification into an atomic-scale micropore range (0.5-1.0 nm). This work elucidates how the interplay between softening and sintering dictates material failure or strengthening, providing a microscopic theoretical basis for designing thermal shock-resistant materials for new energy batteries.