Chemical Bond Calculations of Crystal Growth of KDP and ADP
来源期刊：JOURNAL OF RARE EARTHS2006年增刊第1期
论文作者：Xue Dongfeng Xu Dongli
Key words：chemical bond; crystal morphology; bond valence; crystal surface; crystal growth;
Abstract: 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.
Xue Dongfeng1，Xu Dongli1
(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)
Abstract: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.
Key words:chemical bond; crystal morphology; bond valence; crystal surface; crystal growth;
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