{"title":"First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF","authors":"","doi":"10.1016/j.chemphys.2024.112381","DOIUrl":null,"url":null,"abstract":"<div><p>NADFP·DMF has good detonation performance, mechanical sensitivity and high thermal decomposition temperature. Current studies on NADFP·DMF have been carried out at ambient temperature and pressure, and its properties under pressure have yet to be analysed in depth. By using the generalized gradient approximation (GGA) plane-wave norm conserving pseudopotential method based on the framework of density functional theory, the structural, mechanical, electronic and thermodynamic properties of the monoclinic crystal system NADFP·DMF under 0–20 GPa are calculated. The calculations show that the lattice parameters decrease with increasing pressure. The structure is mechanically stable and ductile within 0–20 GPa. We analyzed electronic properties, including band structure and density of states. NADFP·DMF is a direct band gap compound only at 15 GPa, and the band gap decreases with increasing pressure, resulting in an increase in sensitivity. In addition, the thermodynamic properties of NADFP·DMF are investigated, including enthalpy, temperature*entropy, Gibbs free energy, Debye temperature and heat capacity.</p></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010424002106","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
NADFP·DMF has good detonation performance, mechanical sensitivity and high thermal decomposition temperature. Current studies on NADFP·DMF have been carried out at ambient temperature and pressure, and its properties under pressure have yet to be analysed in depth. By using the generalized gradient approximation (GGA) plane-wave norm conserving pseudopotential method based on the framework of density functional theory, the structural, mechanical, electronic and thermodynamic properties of the monoclinic crystal system NADFP·DMF under 0–20 GPa are calculated. The calculations show that the lattice parameters decrease with increasing pressure. The structure is mechanically stable and ductile within 0–20 GPa. We analyzed electronic properties, including band structure and density of states. NADFP·DMF is a direct band gap compound only at 15 GPa, and the band gap decreases with increasing pressure, resulting in an increase in sensitivity. In addition, the thermodynamic properties of NADFP·DMF are investigated, including enthalpy, temperature*entropy, Gibbs free energy, Debye temperature and heat capacity.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.