Screening Crystal Morphologies from Crystal Structure
DSpace at IIT Bombay
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Title |
Screening Crystal Morphologies from Crystal Structure
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Creator |
SINGH, MR
VERMA, P TUNG, HH BORDAWEKAR, S RAMKRISHNA, D |
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Subject |
3-DIMENSIONAL MODEL
SHAPE EVOLUTION GROWTH DISAPPEARANCE FACES HABIT PREDICTION |
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Description |
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.
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Publisher |
AMER CHEMICAL SOC
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Date |
2014-10-15T08:06:25Z
2014-10-15T08:06:25Z 2013 |
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Type |
Article
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Identifier |
CRYSTAL GROWTH & DESIGN, 13(4)1390-1396
http://dx.doi.org/10.1021/cg400009m http://dspace.library.iitb.ac.in/jspui/handle/100/14640 |
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Language |
en
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