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RDX晶体形貌的分子模拟与预测

RDX晶体形貌的分子模拟与预测

ISSN:1006-9941
2013年第21卷第5期
计算含能材料
陈刚    王风云 CHEN Gang , WANG Feng-yun

用BFDH ( Bravais-Friedel-Donnary-Harker)和AE( Attachment Energy)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。

The crystal morphology of α-RDX was predicted by using Bravais-Friedel-Donnary-Harker(BFDH) and attachment energy (AE) models. Results show that the crystal important growth surfaces are morphologically (111), (020), (002), (200) and (210), in which, (111) is the most important growth surface. The analyses of the crystal growth surface structures of RDX show that (002), (200) and (111) are polar, while (020) is a non-polar surface. (210) has the strongest polarity among five growth surfaces. It can be predicted that in the polar solvent, (210) will be morphologically important growth surface and the importance of (111) is reduced, while (020) is come to be disappeared. The recrystallization experiment in acetone solvent of RDX indicates that (210), (111), (002) and (200) are revealed on the finally RDX crystal morphology, whereas (020) is disappeared.

关键词: 物理化学RDX晶体形貌BFDH模型AE模型晶面结构
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ISSN:1006-9941
2013年第21卷第5期
计算含能材料

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