Micro-mechanism of interaction between components of perovskite energetic material ABX3 on structure and sensitivity: DFT study

The crystal structure, mechanical and electronic properties of perchlorate perovskites (DAP-1, DAP-2), periodate perovskites (DAI-1, DAI-2), and nitrate perovskites (DAN-2) were studied using density functional theory (DFT). These compounds are abbreviated as DAPs, DAIs, and DANs, respectively. The analysis of crystal structures, tolerance factors, and oxygen balance indicates that DAPs, DAIs, and DANs exhibit differences in terms of structural stability and sensitivity performance. Mechanical property calculations reveal that several perovskite structures demonstrate elastic isotropy. In addition, Debye temperature and electronic properties (including band gap, density of states, Hirshfeld surface and 2D fingerprint) show that DAPs are more stable than DAIs and less sensitive than DAIs. The findings regarding the strength of B-O coordination bonds further substantiate this conclusion. Additionally, an in-depth study of the mechanisms by which the B-site cation and X-site anion influence the structure and properties of energetic perovskites revealed that the interactions between covalent and hydrogen bonds at the X site have a direct relationship with both the structural integrity and friction sensitivity of the perovskite. Further insights into atomic charge, electron density within the BX6 framework, and Pearson's HSAB theory elucidate the structural differences between DAPs and DAIs, highlighting that the metal ion at the B site exhibits a stronger binding affinity with the chlorate at the X site.