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.