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含能材料  2013 

RDX晶体形貌的分子模拟与预测

DOI: 10.3969/j.issn.1006-9941.2013.05.005

Keywords: 物理化学,RDX,晶体形貌,BFDH模型,AE模型,晶面结构

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Abstract:

用BFDH(Bravais-Friedel-Donnary-Harker)和AE(AttachmentEnergy)模型预测了α晶形黑索今(α-RDX)的晶体形貌。结果表明,形态学上重要生长面是:(111),(020),(002),(200)和(210)面,其中(111)面是最重要的生长面。RDX晶体重要生长面结构分析表明,(210),(002),(200)和(111)是极性晶面,而(020)是非极性晶面,其中(210)晶面极性最强。根据晶面极性预测在极性溶剂中,(210)面将成为RDX晶体形态上重要生长面,(111)面的重要性降低,而(020)面将会在晶体生长过程中逐渐消失。丙酮溶剂重结晶RDX实验表明,RDX晶体形貌上最终显露的生长面是:(210),(111),(002)和(200)面,而(020)面已消失。

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