典型文献
High-energy-density metal nitrides with armchair chains
文献摘要：
Polymeric nitrogen has attracted much attention owing to its possible application as an environmentally safe high-energy-density material.Based on a crystal structure search method accelerated by the use of machine learning and graph theory and on first-principles calculations,we predict a series of metal nitrides with chain-like polynitrogen(P21-AlN6,P21-GaN6,P-1-YN6,and P4/mnc-TiN8),all of which are estimated to be energetically stable below 40.8 GPa.Phonon calculations and ab initio molecular dynamics simulations at finite temperature suggest that these nitrides are dynamically stable.We find that the nitrogen in these metal nitrides can polymerize into two types of poly-N24-chains,in which the πelectrons are either extended or localized.Owing to the presence of the polymerized N4 chains,these metal nitrides can store a large amount of chemical energy,which is estimated to range from 4.50 to 2.71 kJ/g.Moreover,these compounds have high detonation pressures and detonation velocities,exceeding those of conventional explosives such as TNT and HMX.
文献关键词：
中图分类号：
作者姓名：
Jianan Yuan;Kang Xia;Chi Ding;Xiaomeng Wang;Qing Lu;Jian Sun
作者机构：
National Laboratory of Solid State Microstructures,School of Physics and Collaborative Innovation Center of Advanced Micro-structures,Nanjing University,Nanjing 210093,People's Republic of China;Department of Applied Physics,College of Science,Nanjing Forestry University,Nanjing 210037,China
文献出处：
引用格式：
[1]Jianan Yuan;Kang Xia;Chi Ding;Xiaomeng Wang;Qing Lu;Jian Sun-.High-energy-density metal nitrides with armchair chains)[J].极端条件下的物质与辐射（英文）,2022(03):47-53
A类：
polynitrogen,AlN6,GaN6,YN6,TiN8
B类：
High,energy,density,metal,nitrides,armchair,chains,Polymeric,has,attracted,much,attention,owing,its,possible,application,environmentally,safe,high,material,Based,crystal,structure,search,method,accelerated,by,use,machine,learning,graph,theory,first,principles,calculations,we,predict,series,like,P21,P4,mnc,which,are,estimated,energetically,stable,below,GPa,Phonon,initio,molecular,dynamics,simulations,finite,temperature,suggest,that,these,dynamically,We,find,can,into,two,types,N24,electrons,either,extended,localized,Owing,presence,polymerized,N4,store,large,amount,chemical,is,range,from,kJ,Moreover,compounds,have,detonation,pressures,velocities,exceeding,those,conventional,explosives,such,TNT,HMX
AB值：
0.610846
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