journal article·2025-02

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

Feng Gu, Qiaoli Li, Shenshen Li, Jijun Xiao

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Energetic Materials and Combustion · Thermal and Kinetic Analysis · Chemical Thermodynamics and Molecular Structure

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (52)

Show source-provided references
1. Detonation performance and sensitivity: a quest for balance[M]
2. 2,3,5,6-tetra(1H-tetrazol-5-yl) pyrazine: a thermally stable nitrogen-rich energetic material10.1021/acsaem.7b00138 ↗
3. Polynitro-functionalized azopyrazole with high performance and low sensitivity as novel energetic materials10.1021/acsami.2c00154 ↗
4. A simple and efficient method to synthesize high-nitrogen compounds: incorporation of tetrazole derivatives with N5 chains10.1016/j.cej.2020.124027 ↗
5. Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials10.1039/C8CE01350K ↗
6. Metal-free hexagonal perovskite high-energetic materials with NH3OH+/NH2NH3+ as B-site cations10.1016/j.eng.2020.05.018 ↗
7. Insight into the thermal decomposition properties of potassium perchlorate (KClO4)- based molecular perovskite10.1016/j.vacuum.2020.109257 ↗
8. Enhanced the combustion performance of DAP-4 with assembled Cu2O nanoclusters10.1016/j.vacuum.2022.111718 ↗
9. The combustion behavior of boron particles by using molecular perovskite energetic materials as high-energy oxidants10.1016/j.combustflame.2022.112118 ↗
10. Green fabrication of nanoscale energetic molecular perovskite (H2dabco)[Na(ClO4)3] with reduced mechanical sensitivity10.22211/cejem/142572 ↗
11. Phase transition and thermal expansion of molecular perovskite energetic crystal (C6N2H14)(NH4)(ClO4)3 (DAP-4)10.1016/j.fpc.2022.01.002 ↗
12. Metal-doped (Fe, Nd, Ce, Zr, U) graphitic carbon nitride catalysts enhance thermal decomposition of ammonium perchlorate-based molecular perovskite10.1016/j.matdes.2020.109426 ↗
13. Comparative DFT-and DFT-D-based molecular dynamics studies of pressure effects in crystalline 1, 3, 5-triamino-2, 4, 6-trinitrobenzene at room temperature10.1039/C4RA09123J ↗
14. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
15. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
16. Molecular perovskite high-energetic materials10.1007/s40843-017-9219-9 ↗
17. Periodate-based molecular perovskites as promising energetic biocidal agents10.1007/s40843-022-2257-6 ↗
18. A new nitrate-based energetic molecular perovskite as a modern edition of black powder10.1016/j.enmf.2022.07.003 ↗
19. Revealing the role of thiocyanate anion in layered hybrid halide perovskite (CH3NH3)2Pb(SCN)2I210.1063/1.4984615 ↗
20. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
21. (CH3NH3)2Pb(SCN)2I2: a more stable structural motif for hybrid halide photovoltaics?10.1021/acs.jpclett.5b02177 ↗
22. Restoring the density-gradient expansion for exchange in solids and surfaces10.1103/PhysRevLett.100.136406 ↗
23. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
24. Structural Phase Transitions and Dielectric Switching in a Series of Organic-Inorganic Hybrid Perovskites ABX3 (X= ClO4- or BF4-)10.1002/chem.201702228 ↗
25. Chemically diverse and multifunctional hybrid organic-inorganic perovskites10.1038/natrevmats.2016.99 ↗
26. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides10.1107/S0567739476001551 ↗
27. Solid-state principles applied to organic-inorganic perovskites: new tricks for an old dog10.1039/C4SC02211D ↗
28. Reau · 1985
29. Die gesetze der krystallochemie10.1007/BF01507527 ↗
30. Tailoring the coercive field in ferroelectric metal-free perovskites by hydrogen bonding10.1038/s41467-022-28314-8 ↗
31. Born · 1954
32. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
33. Effects of nanosized metals and metal oxides on the thermal behaviors of insensitive high energetic compound ICM-10210.1021/acs.jpcc.9b10146 ↗
34. First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X= O, S, Se and Te) compounds10.1016/j.mssp.2022.106755 ↗
35. Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles10.1016/j.solidstatesciences.2016.03.012 ↗
36. Insight into the topological phase and elastic properties of halide perovskites CsSnX3 (X = I, Br, Cl) under hydrostatic pressures10.1063/1.5125920 ↗
37. Negative linear compressibility10.1039/C5CP00442J ↗
38. First-principles study of electronic, absorption, and thermodynamic properties of crystalline styphnic acid and its metal salts10.1021/jp903982w ↗
39. First-principles band gap criterion for impact sensitivity of energetic crystals: a review10.1007/s11224-010-9596-8 ↗
40. π-stacked interactions in explosive crystals: buffers against external mechanical stimuli10.1021/ja800712e ↗
41. Five energetic cocrystals of BTF by intermolecular hydrogen bond and π-stacking interactions10.1021/cg301353f ↗
42. CrystalExplorer: a tool for displaying Hirshfeld surfaces and visualising intermolecular interactions in molecular crystals10.1107/S0108767306098199 ↗
43. CrystalExplorer: a program for Hirshfeld surface analysis, visualization, and quantitative analysis of molecular crystals10.1107/S1600576721002910 ↗
44. Tunable Dimroth rearrangement of versatile 1, 2, 3-triazoles towards high-performance energetic materials10.1039/D1TA00109D ↗
45. Energetic salts with π-stacking and hydrogen-bonding interactions lead the way to future energetic materials10.1021/ja5126275 ↗
46. Cation-induced band-gap tuning in organohalide perovskites: interplay of spin-orbit coupling and octahedra tilting10.1021/nl5012992 ↗
47. Universal rules for the visible-light absorption in hybrid perovskite materials10.1063/1.4978071 ↗
48. Electronic structure of formamidinium ions in lead triiodide perovskites10.1002/pssr.201600241 ↗
49. Periodate-based perovskite energetic materials: a strategy for high-energy primary explosives10.1002/smll.202302631 ↗
50. Exploring nature and predicting strength of hydrogen bonds: a correlation analysis between atoms-in-molecules descriptors, binding energies, and energy components of symmetry-adapted perturbation theory10.1002/jcc.26068 ↗
51. Magnesium cyanide or isocyanide?10.1002/anie.201909511 ↗
52. Strongly reducing magnesium complexes10.1038/s41586-021-03401-w ↗