Screening Crystal Morphologies from Crystal Structure

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• 作者：Meenesh R. Singh ; Parul Verma ; Hsien-Hsin Tung ; Shailendra Bordawekar ; Doraiswami Ramkrishna
• 刊名：Crystal Growth & Design
• 出版年：2013
• 出版时间：April 3, 2013
• 年：2013
• 卷：13
• 期：4
• 页码：1390-1396
• 全文大小：340K
• 年卷期：v.13,no.4(April 3, 2013)
• ISSN：1528-7505

文摘

Crystal morphology is a critical determinant of the physical properties of crystalline materials. Face-specific growth rates can be used to compute dynamic and steady-state morphologies of crystals growing in a specific environment. The synthesis of crystals with desired morphologies requires a framework to guide the selection of environmental conditions. The framework developed here utilizes combinatorics to generate a graph of different morphologies connected by edges describing morphology transformations. These edges collectively form a polyhedral cone containing domains of different morphologies in a crystal-state space. The face-specific growth rates of crystals allow the identification of accessible regions within the polyhedral cone using a generalized single-crystal model. Here, we introduce morphology domain as a fundamental property of crystals which can be used to screen crystallization conditions for the controlled synthesis of desired crystal morphologies that is both facile and readily usable. A user-friendly tool, MorphologyDomain, is presented that facilitates diverse applications.