Nano Science and Technology Institute
MSM 99
MSM 99
Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems
Chapter 3: Computational Materials

Multiscale Modeling of Polycrystalline Diamond

Authors:O.A. Shenderova, D.W. Brenner, A. Omeltchenko, X. Su, L.H. Yang and A. Nazarov
Affilation:North Carolina State University, US
Pages:61 - 64
Keywords:diamond, grain boundaries, fracture properties, electronic properties, simulation
Abstract:Two modeling techniques used to characterize fracture behavior of polycrystalline diamond films are discussed. The first technique is a multiscale modeling method in which atomic level calculations on selected structures are combined with an analytic mesoscale model to obtain cleavage energies for symmetric <001> tilt grain boundaries (GBs) over the entire misorientation range. The second technique is large-scale atomistic simulation of the dynamics of failure in notched polycrystalline diamond samples under an applied load. Electronic characteristics of selected <001> symmetrical tilt GBs calculated with a semiempirical tight-binding Hamiltonian are also presented, and the possible role of graphitic defects on field emission from polycrystalline diamond is briefly discussed.
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