Shenderova O.A., Brenner D.W., Omeltchenko A., Su X., Yang L.H., Nazarov A.
North Carolina State University, US
Keywords: diamond, electronic properties, fracture properties, grain boundaries, 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 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 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.
Journal: TechConnect Briefs
Volume: Technical Proceedings of the 1999 International Conference on Modeling and Simulation of Microsystems
Published: April 19, 1999
Pages: 61 - 64
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9666135-4-6