高压物理学报2024，Vol.38Issue(3)：103-110,8.DOI:10.11858/gywlxb.20230804
高压下硝酸肼结构演化的中远红外光谱和第一性原理计算研究
Mid-and Far-Infrared Spectroscopic and First-Principles Computational Study of the Structural Evolution of Hydrazine Nitrate under High Pressure
摘要
Abstract
For energetic materials,the lattice vibration modes in the 6 THz(200 cm-1)range are very sensitive to structural changes caused by external temperature and pressure changes.Therefore,mid-and far-infrared vibrational spectroscopy can be used as a powerful tool to study high-pressure phase transitions in these materials.We have obtained high-pressure vibrational spectra of hydrazine nitrate,using mid-and far-infrared ultra-broadband spectroscopy,whose broadband was generated by air plasma,combined with a diamond anvil cell(DAC).The crystal structure of hydrazine nitrate,as well as the infrared spectrum,were calculated by using the first principle method.Based on the calculation,the intermolecular interactions were analyzed.Combined with the experimental results,it was revealed that the structural changes under pressure alter the strength of intermolecular hydrogen bonds and van der Waals interactions,which in turn affects the low-frequency vibrational modes.And by analyzing the vibrational spectra,we observed the phase transition process of hydrazine nitrate.关键词
硝酸肼/中远红外光谱/第一性原理计算/高压/相变Key words
hydrazine nitrate/mid-and far-infrared spectra/first principle computation/high pressure/phase transition分类
数理科学引用本文复制引用
曾阳阳,朱刚贝,王文涛,白莎,郑朝阳,于国洋,杨延强..高压下硝酸肼结构演化的中远红外光谱和第一性原理计算研究[J].高压物理学报,2024,38(3):103-110,8.基金项目
国家自然科学基金(U2030113) （U2030113）
冲击波物理与爆轰物理全国重点实验室基金(2021JCJQLB05712) （2021JCJQLB05712）
中国科学院重点实验室基金(CXJJ-22S034) （CXJJ-22S034）
