含能材料2017，Vol.25Issue(2)：100-105,6.DOI:10.11943/j.issn.1006-9941.2017.02.002
全氮材料基础性能理论研究:Ⅰ.晶体密度预测
Theoretical Investigations on Fundamental Properties of All-Nitrogen Materials: Ⅰ.Prediction of Crystal Densities
摘要
Abstract
In order to predict the crystal density of all-nitrogen materials accurately, the 'specific' molecular force field of all-nitrogen materials was established based on the quantum chemistry calculation method.The crystal densities of twenty kinds of all-nitrogen molecules were calculated by predicting the crystal packing structure.Results show that the crystal densities for five kinds of all-nitrogen molecules with cage type including N4(Td), N6(D3h), N8(Oh), N10(D5h), and N12(D6h) are 1.81, 2.08, 2.47, 2.46 g·cm-3 and 2.57 g·cm-3, respectively.As the number of nitrogen atoms increases, the change in crystal densities of all-nitrogen molecules with cage type is different from the progressive trend in literatures, but at N8(Oh), there is a mutation, which reflects the specific force field parameters.关键词
力场参数/量子化学/笼形结构/结合能Key words
force field parameter/quantum chemistry/cage type structure/binding energy分类
军事科技引用本文复制引用
刘英哲,来蔚鹏,尉涛,葛忠学,徐涛,骆艳娇,尹世伟..全氮材料基础性能理论研究:Ⅰ.晶体密度预测[J].含能材料,2017,25(2):100-105,6.基金项目
国家自然科学基金资助(21403162, 21503160) （21403162, 21503160）
