Record Details

Screening Crystal Morphologies from Crystal Structure

DSpace at IIT Bombay

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Field Value
 
Title Screening Crystal Morphologies from Crystal Structure
 
Creator SINGH, MR
VERMA, P
TUNG, HH
BORDAWEKAR, S
RAMKRISHNA, D
 
Subject 3-DIMENSIONAL MODEL
SHAPE EVOLUTION
GROWTH
DISAPPEARANCE
FACES
HABIT
PREDICTION
 
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.
 
Publisher AMER CHEMICAL SOC
 
Date 2014-10-15T08:06:25Z
2014-10-15T08:06:25Z
2013
 
Type Article
 
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
 
Language en