TY - JOUR
T1 - Size and habit evolution of PETN crystals-a lattice Monte Carlo study
AU - Zepeda-Ruiz, Luis A.
AU - Maiti, Amitesh
AU - Gee, Richard
AU - Gilmer, George H.
AU - Weeks, Brandon L.
N1 - Funding Information:
This work was performed under the auspices of the U.S. Department of Energy by the University of California, Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48. Support from the Basic Energy Sciences office of the Department of Energy is also acknowledged. We would like to thank Melissa Moore and Arnie Duncan of the Applied Technology division of BWXT Pantex for stimulating discussions and for permission to use the experimental image ( Fig. 1(c) ).
PY - 2006/6/1
Y1 - 2006/6/1
N2 - 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
AB - 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
KW - A1. Computer simulation
KW - A1. Crystal morphology
KW - A1. Crystal structure
KW - A1. Diffusion
UR - http://www.scopus.com/inward/record.url?scp=33646946152&partnerID=8YFLogxK
U2 - 10.1016/j.jcrysgro.2006.02.052
DO - 10.1016/j.jcrysgro.2006.02.052
M3 - Article
AN - SCOPUS:33646946152
SN - 0022-0248
VL - 291
SP - 461
EP - 467
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
IS - 2
ER -