HABIT95 - A program for predicting the morphology of molecular crystals as a function of the growth environment

G. Clydesdale, K. J. Roberts, R. Docherty

Research output: Contribution to journalArticle

Abstract

Using the internal structure as a starting point, the computer program HABIT95 uses the atom-atom approximation to determine the intermolecular interactions in a molecular crystal. Summing all the atom-atom interactions yields the lattice energy. Calculating the interactions along specific crystallographic directions allows the slice and attachment energies to be calculated. The attachment energy is a measure of the relative growth rate along specific directions and consequently the growth morphology can be modelled. The effects of solvents and impurities are considered by calculating modified attachment energy terms leading to simulated habit-modified morphologies. The program is written in standard Fortran 77 and is available for Unix-based platforms.

Original languageEnglish
Pages (from-to)78-83
Number of pages6
JournalJournal of Crystal Growth
Volume166
Issue number1-4
Publication statusPublished - Sep 1996

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attachment
crystals
atoms
lattice energy
habits
interactions
energy
platforms
computer programs
impurities
approximation

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Clydesdale, G. ; Roberts, K. J. ; Docherty, R. / HABIT95 - A program for predicting the morphology of molecular crystals as a function of the growth environment. In: Journal of Crystal Growth. 1996 ; Vol. 166, No. 1-4. pp. 78-83.
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HABIT95 - A program for predicting the morphology of molecular crystals as a function of the growth environment. / Clydesdale, G.; Roberts, K. J.; Docherty, R.

In: Journal of Crystal Growth, Vol. 166, No. 1-4, 09.1996, p. 78-83.

Research output: Contribution to journalArticle

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