Chemical Bond Calculations of Crystal Growth of KDP and ADP

稀土学报(英文版), 2006, 24(z1): 144-148.

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1.State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, China

2.State Key Laboratory of Fine Chemicals, Department of Materials Science and Chemical Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116012, China

基金项目: 教育部全国优秀博士学位论文作者专项基金(200322) 教育部高等学校博士学科点专项科研基金(20040141004) 国家自然科学基金(20471012) 教育部留学回国人员科研启动基金

Chemical Bond Calculations of Crystal Growth of KDP and ADP

Keywords： chemical bond

A novel method was proposed to calculate the crystal morphology (or growth habit) on the basis of chemical bond analysis. All constituent chemical bonds were distinguished as relevant and independent bonds according to their variations during the crystallization process. By employing the current method, the influence of specific growth conditions on the crystal morphology can be considered in the structure analysis process. The ideal morphologies of both KDP (KH2PO4) and ADP (NH4H2PO4) crystals were calculated and compared with our obtained crystallites at room temperature, which validates the present calculation method very well.

参考文献

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Chemical Bond Calculations of Crystal Growth of KDP and ADP

参考文献