Evidence map›Paper›PMID 42842022›Full record

ArticleJournal of molecular modeling2026

Young's modulus from terahertz spectroscopy and first-principles calculations as an effective indicator of impact sensitivity for molecular perovskite energetic materials.

Bingshuang Fan, Jiang Li, Qiangqiang Liu, Yonggang Liu, Qiao Liu, Tengxiao Guo, Jianbo Hu, Hang Zhang, Yunfan Yang, Wei Xiang and 2 more

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

12 authors.

Bingshuang FanAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China.
Jiang LiInstitute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China.
Qiangqiang LiuExtreme-Environment-Resistant Materials Key Laboratory of Sichuan Province, Sichuan University of Science & Engineering, Zigong, 643000, Sichuan, China.
Yonggang LiuAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China. liuyg0729@126.com.
Qiao LiuInstitute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China.
Tengxiao GuoState Key Laboratory of Chemistry for NBC Hazards Protection, Beijing, 102205, China.
Jianbo HuAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China.
Hang ZhangInstitute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China.
Yunfan YangInstitute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China.
Wei XiangAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China.
Qi XiaoAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China.
Huifen ZhangAnalysis and Testing Center, Southwest University of Science and Technology, Mianyang, 621010, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextImpact sensitivity (IS) is a key indicator affecting the safety of energetic materials. Both lattice stability and elastic response are closely related to the IS of energetic materials. However, the microscopic mechanisms by which these two factors regulate sensitivity in molecular perovskite energetic materials remain unclear. In this study, molecular perovskite energetic materials (H

methodsFirst-principles calculations of DAPs were performed using the CP2K software package. The PBE functional was selected, along with the pob-TZVP-rev2 basis set and DFT-D3 dispersion corrections, to perform structural optimization, vibrational analysis, and stress-strain curve calculations. The HS analysis and QTAIM were utilized to quantitatively analyze the hydrogen bond content and strength of each material. Vibrational mode analysis was performed under the harmonic approximation, and Multiwfn program was employed to broaden the calculated vibrational frequencies using the Lorentzian function, in order to obtain terahertz vibrational spectra. Additionally, vibrational vectors were visualized using VMD software. Finally, Young's modulus was determined according to Hooke's law.

Indexed as

First-principles calculationsImpact sensitivityMolecular perovskite energetic materialsTerahertz time-domain spectroscopyYoung’s modulus

Identifiers

PMID42842022

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