火炸药学报2022，Vol.45Issue(1)：36-45,10.DOI:10.14077/j.issn.1007-7812.202105010
基于N4分子的高能量密度材料:第一性原理计算的合成路线
High Energy Density Materials based on N4 Molecules:Synthesis Routes from First-principles Calculations
摘要
Abstract
To explore the routes for synthesizing and stabilizing polymeric nitrogen in molecules or crystals ,two methods for synthesizing high energy density materials (HEDM) based on N4 molecules were proposed based on the first-principles calcula-tions .The first route is to adsorb N4 (Td ) molecule on single crystal metal surfaces ,and the second method is to use structural search to obtain stable N4-related structures .Three N4-containing crystals ,P-43m-N4 ,P4/m-LiN4 and Amm2-G/N4 were pro-posed ,and their energy densities ,thermodynamic and kinetic stabilities ,as well as their electronic properties were calculated . The results show that under ultra-high vacuum and low temperature conditions ,N4 (Td ) can be stabilized by losing the Td sym-metry on the metal surfaces .AIMD simulations indicate that they are stable at 50 GPa and 50 or 300K .Through coordination bond between N4 and metal atoms ,polymerized N4 can be synthesized at high pressure and stabilized at low temperature con-ditions .关键词
第一性原理计算/高能密度材料/N4/配位键Key words
first-principles calculations/high energy density materials/N4/coordination bond分类
军事科技引用本文复制引用
毛禹婷,孙矗丽,杜慧芳,郭伟..基于N4分子的高能量密度材料:第一性原理计算的合成路线[J].火炸药学报,2022,45(1):36-45,10.基金项目
National Natural Science Foundation of China(No.51971037) （No.51971037）
National Key Research and Development Program of China(No.2017YFB0701603) （No.2017YFB0701603）
