MSM 99
MSM 99
Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems

Computational Materials Chapter 3

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, United States

Pages: 61 - 64

Keywords: diamond, grain boundaries, fracture properties, electronic properties, simulation

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.

ISBN: 0-9666135-4-6
Pages: 697