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.