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.
作者
孙矗丽
郭伟
姚裕贵
Chuli Sun;Wei Guo;Yugui Yao(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)
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)。