Structures, cold pressure lines, and electronic properties of cubic Al₂O and AlO: First-principles calculations

Abstract: Aluminized explosive has attracted more and more attention in recent years because of its high explosive heat and high power. Al₂O and AlO are indispensable aluminum oxides in the explosion process of aluminized explosives. The study of the physical properties of solid Al₂O and AlO under pressure may play an important role in the understanding of the explosion mechanism of aluminized explosives. Context: The structures, cold-pressed lines and electronic properties of cubic Al₂O and AlO are calculated and analyzed based on first-principles calculation in this paper. The optimized structures of Al₂O and AlO are in good agreement with those previously studied. The cold pressure line shows that the specific volumes of Al₂O and AlO decrease with increasing pressure. The peak values and peak positions of density of state of Al₂O and AlO change greatly under pressure. Methods: The CASTEP code was used to execute these calculations throughout the present work, where the plane-wave basis set and norm conserving pseudopotential were employed.