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含能材料  2010 

高能晶体撞击感度理论研究——第一性原理带隙(ΔEg)判据

DOI: 10.3969/j.issn.1006-9941.2010.04.017

Keywords: 物理化学,高能晶体,撞击感度,第一性原理,带隙

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Abstract:

概述了运用量子化学第一性原理密度泛函理论方法系统计算研究高能晶体能带结构的近期结果。发现对于结构或热解机理类似的系列高能晶体,其带隙(ΔEg)越小则撞击感度越大。撞击感度的带隙理论判据,对于离子型或分子型晶体,对于同一化合物的不同晶型,以及在不同压力和掺杂条件下,均具较好适用性。

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