新型高氮含能材料高压合成及其性质研究

项目名称： 新型高氮含能材料高压合成及其性质研究

项目编号： No.11304141

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 彭枫

作者单位： 洛阳师范学院

项目金额： 25万元

中文摘要： 最近Eremets 教授的实验揭示了碱金属叠氮化物NaN3 在高压下可以形成稳定的含有N-N 单键的三氮原子聚合物。因此，碱金属叠氮化合物成为高压科学和新型含能高密度材料领域研究的最新热点。高压下能否合成含氮量更高且单原子聚合的碱金属氮化物是高压科学和能源材料科学更加关注的焦点，亟待解决。本项目拟采用基于粒子群优化算法的晶体结构预测技术，结合第一性原理方法，旨在系统探索新型碱金属高氮化合物ANn（A = K, Rb, Cs；n = 1,2,3…）在0-300 GPa区间内的晶体结构，构筑高压相图，获得碱金属高氮化合物（特别是单键聚合氮）的实验合成的温度压力条件。通过系统分析ANn 高压结构的晶格动力学性质、电子性质、化学成键以及电荷转移等，揭示高压下ANn 中氮离子的分解机制，为实验上获得潜在高能密度材料金属高氮化物提供重要的理论支撑。

中文关键词： 高能量密度材料；高压；第一性原理；氮化物；结构预测

英文摘要： Recent Prof.Eremets'experiments have found that the alkali metal azide NaN3 formed a stable polymer including single N-N bonds under high pressure. So, high-pressure studies on alkali metal nitrides are of special interest because of their use as a precursor to form a highly energeticpolymeric (non-molecular) form of nitrogen. The development of energy materials based on high nitrogen energy compounds (HiNC) is one of the fore fronts and hot areas of the new high energy materials and high pressure science. Whether more higher nitrogen alkali metal compounds (single bonding polymer) would be synthesized is the more interest. It is necessary to confirm. In this prospect, the project intends to extensively explore the crystal structures of ANn (A = K, Rb, Cs; n = 1, 2, 3…) in the range of pressure 0-300 GPa and build the high-pressure phase diagram and obtain the stable pressure and temperature range of high-nitrogen compounds of the alkali metal, using the first-principles calculations combined with the newly developed particle swarm optimization algorithm for crystal structure prediction. The systemic study of the lattice dynamical properties, electronic properties, and chemical bonding nature and charge transfer of ANn under high pressure would provide more insight into the decomposition mechanism of nitrogen io

英文关键词： high-energy density material；high pressure；first-principles；nitrides；structure prediction