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含能材料  2011 

三叠氮化铝分子结构及爆炸性能理论研究

DOI: 10.3969/j.issn.1006-9941.2011.06.010

Keywords: 物理化学,三叠氮化铝,密度泛函理论,分子结构,爆炸参数,高能可燃剂

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Abstract:

采用B3LYP/6-311G*方法对三叠氮化铝进行结构优化;理论计算了其密度、升华焓、生成焓,将其作为单质炸药,计算了其爆炸参数,并与TNT作比较;再将其加入硝酸铵与梯恩梯的混合炸药中,按零氧平衡原则预测混合炸药各爆炸参数,并与含有相同质量分数Al的混合炸药作比较。结果表明:三叠氮化铝的爆热、爆容、爆温、爆速、爆压、作功能力分别为5170.20kJ·kg-1、585.62L·kg-1、5028.12K、9095.23m·s-1、31.02GPa、1105.14kJ·kg-1,除爆容小于TNT及作功能力与TNT相当外,其余性能都优于TNT,因此是一种潜在的单质炸药;铝含量为6%时,三叠氮化铝、硝酸铵和梯恩梯混合炸药以上各参数分别为4351.49kJ·kg-1、892.22L·kg-1、3142.50K、8344.09m·s-1、27.55GPa、1417.11kJ·kg-1;三叠氮化铝能提高硝酸铵与梯恩梯混合炸药的爆热、爆温、爆速、爆压和作功能力,是一种潜在的高能可燃剂。

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