Mechanical properties of ultrananocrystalline diamond prepared in a nitrogen-rich plasma: A theoretical study

We examine the mechanical properties of ultrananocrystalline diamond (UNCD) produced by plasma-enhanced chemical vapor deposition, with a focus on thin films created with high levels of nitrogen in the plasma. A model with several of the attributes of the corresponding experimental UNCD is developed and its properties explored. Simulations are performed using semiempirical quantum mechanics and density functional theory. Our results predict a Young's modulus of 0.69 TPa, failure strain of 0.13, and a tensile fracture stress of 61 GPa which are 66%, 100%, and 61%, respectively, of those predicted for UNCD produced in the absence of nitrogen. As in the case of UNCD produced without nitrogen in the plasma deposition, the fracture stress (σf =61 GPa) is very large compared to that observed experimentally; these indicate that the experimental specimens contain large defects and some estimates are made of the size of these defects using the Griffith formula with the surface energy computed here. The effect of nitrogen on the mechanical properties of atom-wide UNCD grain boundaries is also investigated. Throughout, the accuracy of the various simulation methods is compared and evaluated.