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

Ning-Chao Zhang; Shi-Yi Wang; Peng Wang; Qi-Jun Liu; Zheng-Tang Liu; Cheng-Lu Jiang

doi:10.1007/s00894-023-05789-w

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

J Mol Model. 2023 Nov 24;29(12):385. doi: 10.1007/s00894-023-05789-w.

Authors

Ning-Chao Zhang¹, Shi-Yi Wang¹, Peng Wang¹, Qi-Jun Liu², Zheng-Tang Liu³, Cheng-Lu Jiang⁴

Affiliations

¹ School of Electronics and Information Engineering, Xi'an Technological University, Xi'an, 710021, People's Republic of China.
² School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
³ State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
⁴ College of Water Conservancy and Hydropower Engineering, Sichuan Agricultural University, Ya' an, 625014, People's Republic of China. juul@sicau.edu.cn.

PMID: 37999816
DOI: 10.1007/s00894-023-05789-w

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.

Keywords: Al2O; AlO; Cold pressure lines; Electronic properties; First-principles calculations.