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

Aluminized explosive has attracted more and more attention in recent years because of its high explosive heat and high power. AlO and AlO are indispensable aluminum oxides in the explosion process of aluminized explosives. The study of the physical properties of solid AlO 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 AlO and AlO are calculated and analyzed based on first-principles calculation in this paper. The optimized structures of AlO and AlO are in good agreement with those previously studied. The cold pressure line shows that the specific volumes of AlO and AlO decrease with increasing pressure. The peak values and peak positions of density of state of AlO 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.