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1,1′-二羟基-5,5′-联四唑二羟胺盐的晶形计算及控制 被引量:14
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作者 任晓婷 张国涛 +6 位作者 何金选 卢艳华 丁宁 叶丹阳 雷晴 郭滢媛 侯斌 《火炸药学报》 EI CAS CSCD 北大核心 2016年第2期68-71,共4页
利用Materials Studio软件中Growth Morphology方法模拟计算了1,1′-二羟基-5,5′-联四唑二羟胺盐(TKX-50)的晶体形态和结晶习性,分析了主导晶面的表面结构特征;采用实验方法验证了模拟计算方法。结果表明,各稳定晶面在分子间距离、晶... 利用Materials Studio软件中Growth Morphology方法模拟计算了1,1′-二羟基-5,5′-联四唑二羟胺盐(TKX-50)的晶体形态和结晶习性,分析了主导晶面的表面结构特征;采用实验方法验证了模拟计算方法。结果表明,各稳定晶面在分子间距离、晶面电荷分布上存在很大区别。选择分子结构中具有负电子作用基团的晶体生长控制剂对其晶体形貌进行控制,可缩短快生长面和慢生长面之间生长速率的差距,减小晶体的形状系数。选择分子结构中含有富电子芳环的离子型表面活性剂为晶形控制剂,制备出了晶体形貌规整、呈多面体颗粒状、长径比明显变小的TKX-50晶体,试验结果验证了理论预测的正确性。 展开更多
关键词 物理化学 1 1′-二羟基-5 5′-联四唑二羟胺盐 TKX-50 生长形态法 晶面结构 晶形控制
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Simulation of facet dendrite growth with strong interfacial energy anisotropy by phase field method 被引量:3
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作者 袁训锋 刘宝盈 +2 位作者 李春 周春生 丁雨田 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第3期855-861,共7页
Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the ... Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics. 展开更多
关键词 phase field facet dendrite hcp materials interfacial energy anisotropy dimensionless undercooling
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