Size and habit evolution of PETN crystals-a lattice Monte Carlo study

Luis A. Zepeda-Ruiz, Amitesh Maiti, Richard Gee, George H. Gilmer, Brandon L. Weeks

Research output: Contribution to journalArticle

42 Scopus citations

Abstract

Starting from an accurate inter-atomic potential we develop a simple scheme of generating an "on-lattice" molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a "seed" to equilibrium configuration, and the variation of growth morphology as a function of the rate of particle addition relative to diffusion. Crown

Original languageEnglish
Pages (from-to)461-467
Number of pages7
JournalJournal of Crystal Growth
Volume291
Issue number2
DOIs
StatePublished - Jun 1 2006

Keywords

  • A1. Computer simulation
  • A1. Crystal morphology
  • A1. Crystal structure
  • A1. Diffusion

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