Predicted Pressure-Induced High-Energy-Density Iron Pentazolate Salts  

作　　者：Chuli Sun Wei Guo Yugui Yao 孙矗丽;郭伟;姚裕贵(Frontiers Science Center for High Energy Material(MOE),Beijing Institute of Technology,Beijing 100081,China;Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE),School of Physics,Beijing Institute of Technology,Beijing 100081,China;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]Frontiers Science Center for High Energy Material(MOE),Beijing Institute of Technology,Beijing 100081,China [2]Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE),School of Physics,Beijing Institute of Technology,Beijing 100081,China [3]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China

出　　处：《Chinese Physics Letters》2022年第8期47-52,共6页中国物理快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant No.51971037);the National Key Research and Development Program of China(Grant No.2017YFB0701603)。

摘　　要：Metal-pentazolate compounds as candidates for novel high-energy-density materials have attracted extensive attention in recent years.However,dehydrated pentazolate salts of transition metal iron are rarely reported.We predict two new iron pentazolate salts Fdd2-FeN10 and P1(No.1)-FeN10 using a constrained crystal search method based on first-principles calculations.We propose that the stable Fdd2-FeN_(10) crystal may be synthesized from FeN and N_(2) above 20 GPa,and its formation enthalpy is lower than the reported iron pentazolate salt(marked as P1(No.2)-FeN_(10)).Crystal P1(No.1)-FeN_(10) is composed of iron bispentazole molecules.Formation enthalpy,phonon spectrum and ab initio molecular dynamics calculations are performed to show their thermodynamic,mechanical and dynamic properties.Moreover,the high energy density(3.709 kJ/g,6.349 kJ/g)and good explosive performance indicate their potential applications as high-energy-density materials.

关 键 词：properties materials ENTHALPY 

分 类 号：TQ560.1[化学工程—炸药化工]