高压物理学报2025，Vol.39Issue(8)：40-52,13.DOI:10.11858/gywlxb.20251028
高压下NaI结构相变和物性的第一性原理研究
First-Principles Study of the Structural Phase Transition and Physical Properties in NaI under High Pressure
摘要
Abstract
It has been shown that NaI undergoes a pressure-induced phase transition which is different from other alkali metal halides such as NaCl.Previous X-ray diffraction experiments show that NaI will experience a structure phase transition from B1 to B33 phase under high pressure.However,there may exist pressure difference of the structure phase transition in experiments due to the lack of pressure transmit medium and the high water absorption of NaI.In this study,we predict the structural phase transition from B1-B33 phase at 20 GPa based on density functional theory of the first principles calculation method.The results of the theoretical calculations confirm the previous reported data,but the calculated pressure of the phase transition is slightly lower than the experimental value.In addition,detailed evolution of physical properties in NaI under high pressure was investigated.The band gap of NaI shows a gradual closure with increasing pressure,while its brittleness and ultraviolet light reflectance exhibit an enhancement.This work establishes a theoretical foundation for exploring the potential applications of alkali metal halides under extreme conditions.关键词
高压/相变/第一性原理计算/NaI/力学稳定Key words
high pressure/phase transition/first principles calculation/NaI/mechanical stability分类
数理科学引用本文复制引用
徐威,亓文明,海迪且木·阿布都吾甫尔,鹿桂花,卫来,李鹏,高敏..高压下NaI结构相变和物性的第一性原理研究[J].高压物理学报,2025,39(8):40-52,13.基金项目
国家自然科学基金(12264048) （12264048）
新疆维吾尔自治区自然科学基金(2022D01C688) （2022D01C688）
新疆维吾尔自治区天山创新团队项目(2023D14001) （2023D14001）
