典型文献
Predicted Pressure-Induced High-Energy-Density Iron Pentazolate Salts
文献摘要：
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 P(1)(No.1)-FeN10 using a constrained crystal search method based on first-principles calculations.We propose that the stable Fdd2-FeN10 crystal may be synthesized from FeN and N2 above 20 GPa,and its formation enthalpy is lower than the reported iron pentazolate salt(marked as P(1)(No.2)-FeN10).Crystal P(1)(No.1)-FeN10 is composed of iron bispentazole molecules.Formation enthalpy,phonon spectrum and ab initio molecular dynamics calculations are performed to show their thermo-dynamic,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.
文献关键词：
中图分类号：
作者姓名：
Chuli Sun;Wei Guo;Yugui Yao
作者机构：
Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement(MOE),School of Physics,Beijing Institute of Technology,Beijing 100081,China;Frontiers Science Center for High Energy Material(MOE),Beijing Institute of Technology,Beijing 100081,China;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China
文献出处：
引用格式：
[1]Chuli Sun;Wei Guo;Yugui Yao-.Predicted Pressure-Induced High-Energy-Density Iron Pentazolate Salts)[J].中国物理快报（英文版）,2022(08):66-78
A类：
Pentazolate,pentazolate,FeN10,bispentazole
B类：
Predicted,Pressure,Induced,High,Energy,Density,Iron,Salts,Metal,compounds,candidates,novel,high,energy,density,materials,have,attracted,extensive,attention,recent,years,However,dehydrated,salts,transition,metal,iron,rarely,reported,We,predict,two,new,Fdd2,No,using,constrained,crystal,search,method,first,principles,calculations,propose,that,stable,may,be,synthesized,from,N2,above,GPa,its,formation,enthalpy,lower,than,marked,Crystal,composed,molecules,Formation,phonon,spectrum,initio,molecular,dynamics,performed,show,their,thermo,mechanical,properties,Moreover,kJ,good,explosive,performance,indicate,potential,applications
AB值：
0.571163
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